Crystallography Open Database

Information card for entry 1564678

Preview

Coordinates	1564678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H46 B12 Br4 N2
Calculated formula	C29 H46 B12 Br4 N2
SMILES	Br[B]1([Br][B](Br)(Br)[C]2345[C]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Ring-opening and ring-expansion reactions of carborane-fused borirane
Authors of publication	Wang, Hanqiang; Zhang, Jie; Xie, Zuowei
Journal of publication	Chemical Science
Year of publication	2021
a	12.4666 ± 0.0003 Å
b	16.6211 ± 0.0004 Å
c	21.0117 ± 0.0005 Å
α	90°
β	105.626 ± 0.001°
γ	90°
Cell volume	4192.89 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0472
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
269187 (current)	2021-09-18	cif/ Adding structures of 1564672, 1564673, 1564674, 1564675, 1564676, 1564677, 1564678, 1564679, 1564680 via cif-deposit CGI script.	1564678.cif