Crystallography Open Database

Information card for entry 1559977

Preview

Coordinates	1559977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H29 B17 N2 Ni
Calculated formula	C14 H29 B17 N2 Ni
SMILES	[Ni]1234567([CH]89%10[CH]%11%121[BH]1%13%10[BH]%10%149[BH]928[BH]284[BH]43%11[BH]3%12%13[BH]%111%14[BH]%1092[BH]843%11)[BH]123[BH]489[BH]%10%11%12[BH]%1314[CH]%11([CH]63%13)[B]1%12([n]3ccccc3)[BH]39%10[BH]528[B]713[n]1ccccc1
Title of publication	The First Nickelacarborane with <i>closo</i>-<i>nido</i> Structure.
Authors of publication	Andreichuk, Ekaterina P.; Anufriev, Sergey A.; Suponitsky, Kyrill Yu; Sivaev, Igor B.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2020
Journal volume	25
Journal issue	24
Pages of publication	6009
a	13.044 ± 0.0008 Å
b	9.8669 ± 0.0006 Å
c	18.6798 ± 0.0011 Å
α	90°
β	98.266 ± 0.001°
γ	90°
Cell volume	2379.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0785
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
260835 (current)	2021-01-07	cif/ Adding structures of 1559977 via cif-deposit CGI script.	1559977.cif