Crystallography Open Database

Information card for entry 7157396

Preview

Coordinates	7157396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H46 Cl3 N3
Calculated formula	C55 H46 Cl3 N3
Title of publication	Chemical transformations of push-pull fluorenones: push-pull dibenzodicyanofulvenes as well as fluorenone- and dibenzodicyanofulvene-tetracyanobutadiene conjugates.
Authors of publication	Kato, Shin-Ichiro; Kijima, Tomokazu; Shiota, Yoshihito; Abe, Tsukasa; Kuwako, Satoshi; Miyauchi, Hidenori; Yoshikawa, Naoki; Yamamoto, Koji; Yoshizawa, Kazunari; Yoshihara, Toshitada; Tobita, Seiji; Nakamura, Yosuke
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	22
Pages of publication	4198 - 4209
a	9.2808 ± 0.0017 Å
b	15.164 ± 0.002 Å
c	16.814 ± 0.004 Å
α	74.57 ± 0.02°
β	84.71 ± 0.02°
γ	81.55 ± 0.016°
Cell volume	2252.7 ± 0.8 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2191
Weighted residual factors for all reflections included in the refinement	0.2312
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253979 (current)	2020-07-06	cif/ Updating files of 7157394, 7157395, 7157396, 7157397, 7157398, 7157399, 7157400, 7157401, 7157402, 7157403, 7157404, 7157405 Original log message: Adding full bibliography for 7157394--7157405.cif.	7157396.cif
249315	2020-03-12	cif/ Adding structures of 7157394, 7157395, 7157396, 7157397, 7157398, 7157399, 7157400, 7157401, 7157402, 7157403, 7157404, 7157405 via cif-deposit CGI script.	7157396.cif