Crystallography Open Database

Information card for entry 1549154

Preview

Coordinates	1549154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 B10 Br2 N
Calculated formula	C21 H25 B10 Br2 N
SMILES	Brc1ccc(cc1)[B]1234[C]567(CN)[B]891(c1ccc(Br)cc1)[BH]1%107[C]7%115(c5ccccc5)[BH]526[BH]263[BH]348[BH]482[BH]17([BH]%11564)[BH]9%1038
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	12.4232 ± 0.0005 Å
b	14.9794 ± 0.0006 Å
c	13.9157 ± 0.0005 Å
α	90°
β	109.509 ± 0.001°
γ	90°
Cell volume	2440.93 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0327
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1549154.cif
207137	2018-03-28	cif/ Adding structures of 1549153, 1549154, 1549155, 1549156, 1549157, 1549158, 1549159, 1549160 via cif-deposit CGI script.	1549154.cif