Crystallography Open Database

Information card for entry 1549160

Preview

Coordinates	1549160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 B10 N
Calculated formula	C19 H31 B10 N
SMILES	NC[C]1234[C]567(C(C)(C)C)[BH]89%10[BH]%1125[B]254(c4ccccc4)[B]4%121(c1ccccc1)[BH]136[BH]378[BH]679[BH]24([BH]%10%1156)[BH]%12137
Title of publication	Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes.
Authors of publication	Zhang, Xiaolei; Yan, Hong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	16
Pages of publication	3964 - 3969
a	17.6118 ± 0.0012 Å
b	12.1001 ± 0.0009 Å
c	20.3538 ± 0.0016 Å
α	90°
β	94.094 ± 0.003°
γ	90°
Cell volume	4326.4 ± 0.6 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
228748 (current)	2019-11-17	cif/ Updating files of 1549153, 1549154, 1549155, 1549156, 1549157, 1549158, 1549159, 1549160 Original log message: Adding full bibliography for 1549153--1549160.cif.	1549160.cif
207137	2018-03-28	cif/ Adding structures of 1549153, 1549154, 1549155, 1549156, 1549157, 1549158, 1549159, 1549160 via cif-deposit CGI script.	1549160.cif