Crystallography Open Database

Information card for entry 1564673

Preview

Coordinates	1564673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 B11 Br N2 O
Calculated formula	C36 H52 B11 Br N2 O
SMILES	Br[B@@]1(O[C@@H]([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)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Br[B@]1(O[C@H]([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)c1ccccc1)=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	48.431 ± 0.0019 Å
b	48.431 ± 0.0019 Å
c	10.5838 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	21499 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1564673.cif
269187	2021-09-18	cif/ Adding structures of 1564672, 1564673, 1564674, 1564675, 1564676, 1564677, 1564678, 1564679, 1564680 via cif-deposit CGI script.	1564673.cif