Crystallography Open Database

Information card for entry 7156780

Preview

Coordinates	7156780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H35 Cl5 N6 O4
Calculated formula	C47 H35 Cl5 N6 O4
Title of publication	Systematic rim cyano-functionalization of pillar[5]arene and corresponding host-guest property varieties.
Authors of publication	Wang, Guo; Qiang, Hui; Guo, Yun-Zhe; Yang, Jie; Wen, Ke; Hu, Wei-Bo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	18
Pages of publication	4600 - 4604
a	11.8381 ± 0.0005 Å
b	12.1136 ± 0.0005 Å
c	16.2757 ± 0.0008 Å
α	91.438 ± 0.003°
β	99.204 ± 0.002°
γ	99.741 ± 0.002°
Cell volume	2267.44 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1953
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.3011
Weighted residual factors for all reflections included in the refinement	0.36
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225245 (current)	2019-11-08	cif/ Updating files of 7156778, 7156779, 7156780 Original log message: Adding full bibliography for 7156778--7156780.cif.	7156780.cif
214633	2019-04-14	cif/ Adding structures of 7156778, 7156779, 7156780 via cif-deposit CGI script.	7156780.cif