Crystallography Open Database

Information card for entry 7062795

Preview

Coordinates	7062795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H47 B20 Cl3 O4
Calculated formula	C40 H44 B20 O4
Title of publication	The synthesis and topochemical polymerization of o-carborane-based diacetylene macrocycles
Authors of publication	Fu, Meigui; Yuan, Shuai; Qu, Qi; Yuan, Yaofeng; Lin, Caixia; Geng, Yanhou
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	47
Pages of publication	21714 - 21719
a	10.8158 ± 0.0003 Å
b	27.3194 ± 0.0006 Å
c	9.4186 ± 0.0003 Å
α	90°
β	113.082 ± 0.003°
γ	90°
Cell volume	2560.22 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.0367
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288843 (current)	2024-01-06	cif/ Updating files of 7062794, 7062795 Original log message: Adding full bibliography for 7062794--7062795.cif.	7062795.cif
286949	2023-10-13	cif/ Adding structures of 7062794, 7062795 via cif-deposit CGI script.	7062795.cif