Crystallography Open Database

Information card for entry 1564677

Preview

Coordinates	1564677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 B11 Br N2 O2
Calculated formula	C37 H54 B11 Br N2 O2
SMILES	Br[B]1(OC(=O)[C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]567[BH]781[BH]192[BH]2%103[BH]%1145[BH]6712)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1C
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	10.2696 ± 0.0003 Å
b	17.6298 ± 0.0006 Å
c	24.8027 ± 0.0008 Å
α	90°
β	99.17 ± 0.002°
γ	90°
Cell volume	4433.2 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.98 K
Number of distinct elements	6
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	0.0692
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	1564677.cif