Crystallography Open Database

Information card for entry 4077446

Preview

Coordinates	4077446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H10 B F15 Nb
Calculated formula	C28 H10 B F15 Nb
SMILES	[Nb]123456789%10([cH]%11[cH]4[cH]3[cH]2[cH]1%11)([cH]1[cH]5[cH]6[cH]7[c]81[B]%10([H]9)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	15.5363 ± 0.001 Å
b	16.0828 ± 0.001 Å
c	19.6394 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4907.2 ± 0.5 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4077446.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077446.cif
54350	2012-04-24	cif/ Adding structures of 4077445, 4077446 via cif-deposit CGI script.	4077446.cif