Crystallography Open Database

Information card for entry 7113557

Preview

Coordinates	7113557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H33 B Br N6 Nb
Calculated formula	C22 H33 B Br N6 Nb
SMILES	[Nb]123(Br)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C1CC1)C(=C3C)C
Title of publication	An unprecedented α-C‒C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex
Authors of publication	Jaffart, Joëlle; Etienne, Michel; Reinhold, Meike; McGrady, John E.; Maseras, Feliu
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	876 - 877
a	10.747 ± 0.002 Å
b	10.852 ± 0.002 Å
c	13.211 ± 0.002 Å
α	96.16 ± 0.02°
β	106.91 ± 0.02°
γ	119.21 ± 0.02°
Cell volume	1228 ± 0.6 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0316
Goodness-of-fit parameter for significantly intense reflections	1.0936
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104054
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210588 (current)	2018-09-08	cif/7/ Updating bibliography in entries 7104053-7104054, 7113556-7113557. Marking entries 7113556-7113557 as duplicates of entries 7104053-7104054.	7113557.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113557.cif
115127	2014-06-02	cif/ Adding structures of 7113556, 7113557 via cif-deposit CGI script.	7113557.cif