Crystallography Open Database

Information card for entry 7062794

Preview

Coordinates	7062794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B10 O2
Calculated formula	C20 H22 B10 O2
SMILES	O1CC#CC#CCOc2ccc(cc2)[C]2345[C]678(c9ccc1cc9)[BH]193[BH]3%107[BH]7%111[BH]1%12%13[BH]%142([BH]246[BH]483[BH]1%142[BH]%10%11%134)[BH]597%12
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	16.2542 ± 0.0002 Å
b	13.27296 ± 0.00018 Å
c	20.1916 ± 0.0004 Å
α	90°
β	107.84 ± 0.0015°
γ	90°
Cell volume	4146.7 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7062794.cif
288843	2024-01-06	cif/ Updating files of 7062794, 7062795 Original log message: Adding full bibliography for 7062794--7062795.cif.	7062794.cif
286949	2023-10-13	cif/ Adding structures of 7062794, 7062795 via cif-deposit CGI script.	7062794.cif