Crystallography Open Database

Information card for entry 1549155

Preview

Coordinates	1549155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 B10 F3 N O
Calculated formula	C23 H26 B10 F3 N O
SMILES	N(C[C]1234[C]567(c8ccccc8)[BH]89%10[BH]%1115[B]152(c2ccccc2)[B]2%124(c4ccccc4)[BH]437[BH]369[BH]678[BH]243[BH]5%127[BH]%10%1116)C(=O)C(F)(F)F
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	18.1161 ± 0.001 Å
b	8.1173 ± 0.0005 Å
c	18.6508 ± 0.0011 Å
α	90°
β	113.681 ± 0.002°
γ	90°
Cell volume	2511.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0571
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1549155.cif
207137	2018-03-28	cif/ Adding structures of 1549153, 1549154, 1549155, 1549156, 1549157, 1549158, 1549159, 1549160 via cif-deposit CGI script.	1549155.cif