Crystallography Open Database

Information card for entry 1571746

Preview

Coordinates	1571746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H17 B10 Br N2
Calculated formula	C7 H17 B10 Br N2
SMILES	Br[B]1234[B]567(n8nc(C)cc8C)[BH]891[BH]1%105[BH]5%116[BH]627[BH]273[BH]348[BH]482[BH]15([CH]9%1034)[CH]%11678
Title of publication	A Pd-catalyzed route to carborane-fused boron heterocycles.
Authors of publication	Zhu, Mengjie; Wang, Puzhao; Wu, Zhengqiu; Zhong, Yangfa; Su, Laiman; Xin, Yuquan; Spokoyny, Alexander M.; Zou, Chao; Mu, Xin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	27
Pages of publication	10392 - 10401
a	9.8802 ± 0.0013 Å
b	15.147 ± 0.002 Å
c	19.407 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2904.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1395
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
293754 (current)	2024-08-05	cif/ Updating files of 1571739, 1571740, 1571741, 1571742, 1571743, 1571744, 1571745, 1571746, 1571747, 1571748, 1571749 Original log message: Adding full bibliography for 1571739--1571749.cif.	1571746.cif
292134	2024-06-01	cif/ Adding structures of 1571739, 1571740, 1571741, 1571742, 1571743, 1571744, 1571745, 1571746, 1571747, 1571748, 1571749 via cif-deposit CGI script.	1571746.cif