Crystallography Open Database

Information card for entry 1519145

1519144 << 1519145 >> 1519146

Preview

Coordinates	1519145.cif

Structure parameters

Formula	C42 H68 B2 N12 Ni
Calculated formula	C42 H68 B2 N12 Ni
SMILES	[Ni]1234([n]5n(c(c(c5C)CC)C)[BH](n5[n]1c(c(c5C)CC)C)n1[n]3c(c(c1C)CC)C)[n]1n(c(c(c1C)CC)C)[BH](n1[n]2c(c(c1C)CC)C)n1[n]4c(c(c1C)CC)C
Title of publication	C42H68B2N12Ni
Authors of publication	McCleverty, Jon A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1033
a	10.127 ± 0.002 Å
b	12.575 ± 0.002 Å
c	17.633 ± 0.002 Å
α	90°
β	90.223 ± 0.007°
γ	90°
Cell volume	2245.5 ± 0.6 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	0.0769
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519145.cif
135457	2015-04-30	cif/ Adding structures of 1519145 via cif-deposit CGI script.	1519145.cif