Crystallography Open Database

Information card for entry 4077445

Preview

Coordinates	4077445.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triniobocene cation
Formula	C74 H45 B2 F25 Nb3
Calculated formula	C74 H44.99 B2 F25 Nb3
Title of publication	Formation of Triniobocene Cationic and Neutral Mononiobocene Species as a Function of Solvent in the Reaction of Cp2Nb{(μ-H)2BR2} (R2= C4H8, C5H10, C8H14) with B(C6F5)3
Authors of publication	Liu, Shengming; Liu, Fu-Chen; Renkes, Gordon; Shore, Sheldon G.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	26
Pages of publication	5717
a	19.5356 ± 0.001 Å
b	13.2679 ± 0.001 Å
c	51.3778 ± 0.001 Å
α	90°
β	98.857 ± 0.01°
γ	90°
Cell volume	13158.1 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178663 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74.	4077445.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077445.cif
54350	2012-04-24	cif/ Adding structures of 4077445, 4077446 via cif-deposit CGI script.	4077445.cif