Crystallography Open Database

Information card for entry 7230420

Preview

Coordinates	7230420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H68 Br2 Cl6 N2
Calculated formula	C40 H68 Br2 Cl6 N2
Title of publication	Structural variation determined by length-matching effects: towards the formation of flexible porous molecular crystals
Authors of publication	Kai, Aiting; Sheng, Yujie; Yao, Junyao; Chen, Qibin; Liu, Honglai
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	19
Pages of publication	2648
a	27.3945 ± 0.0004 Å
b	15.206 ± 0.0002 Å
c	11.1953 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4663.52 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229018 (current)	2019-11-17	cif/ Updating files of 7230419, 7230420 Original log message: Adding full bibliography for 7230419--7230420.cif.	7230420.cif
207262	2018-04-08	cif/ Adding structures of 7230419, 7230420 via cif-deposit CGI script.	7230420.cif