Crystallography Open Database

Information card for entry 1564674

Preview

Coordinates	1564674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H54 B11 Br N2 O
Calculated formula	C33 H54 B11 Br N2 O
SMILES	Br[B]1([C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.O1CCCC1
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	12.5811 ± 0.0011 Å
b	15.3609 ± 0.0014 Å
c	19.8877 ± 0.0018 Å
α	90°
β	90.937 ± 0.003°
γ	90°
Cell volume	3842.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0652
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1564674.cif