Crystallography Open Database

Information card for entry 1549158

Preview

Coordinates	1549158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 B10 N O P Pd
Calculated formula	C34 H35 B10 N O P Pd
SMILES	[Pd]12(Oc3c(C=[N]1C[C]1456[B]7892[BH]2%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%13[C]%131(c1ccccc1)([BH]2%12%18[BH]47%10%13)[BH]6%16%19[BH]58%15[BH]9%11%14%17)cccc3)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	10.5093 ± 0.0006 Å
b	22.2105 ± 0.0013 Å
c	15.7027 ± 0.0007 Å
α	90°
β	105.021 ± 0.002°
γ	90°
Cell volume	3540 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0792
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1549158.cif
207137	2018-03-28	cif/ Adding structures of 1549153, 1549154, 1549155, 1549156, 1549157, 1549158, 1549159, 1549160 via cif-deposit CGI script.	1549158.cif