Crystallography Open Database

Information card for entry 7021442

Preview

Coordinates	7021442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 Br N4 Nb
Calculated formula	C31 H42 Br N4 Nb
SMILES	[Nb]1(=NC(C)(C)C)([N](=C(NC(C)C)N1c1ccc(Br)cc1)C(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Asymmetric niobium guanidinates as intermediates in the catalytic guanylation of amines.
Authors of publication	Elorriaga, David; Carrillo-Hermosilla, Fernando; Antiñolo, Antonio; Suárez, Francisco J; López-Solera, Isabel; Fernández-Galán, Rafael; Villaseñor, Elena
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	23
Pages of publication	8223 - 8230
a	11.9922 ± 0.0014 Å
b	18.927 ± 0.002 Å
c	15.034 ± 0.0018 Å
α	90°
β	112.579 ± 0.001°
γ	90°
Cell volume	3150.8 ± 0.6 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	5
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	0.0543
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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
179919 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/14.	7021442.cif
86943	2013-07-12	cif/ Adding structures of 7021442, 7021443 via cif-deposit CGI script.	7021442.cif