Crystallography Open Database

Information card for entry 7058180

Preview

Coordinates	7058180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11.27 N0.73 O2.18
Calculated formula	C8 H11.2727 N0.727273 O2.18182
Title of publication	Intertwined gababutin-based supramolecular double helix
Authors of publication	Konda, Maruthi; Ghosh, Tapas; Mobin, Shaikh M.; Das, Apurba K.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	12
Pages of publication	4830
a	10.2051 ± 0.0002 Å
b	12.0183 ± 0.0003 Å
c	19.9352 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2445.01 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224993 (current)	2019-11-08	cif/ Updating files of 7058178, 7058179, 7058180 Original log message: Adding full bibliography for 7058178--7058180.cif.	7058180.cif
213680	2019-02-16	cif/ Adding structures of 7058178, 7058179, 7058180 via cif-deposit CGI script.	7058180.cif