Crystallography Open Database

Information card for entry 4071040

Preview

Coordinates	4071040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 B2 N2 Zr
Calculated formula	C30 H28 B2 N2 Zr
SMILES	[Zr]123456789(N%10C1=CC=CB%10c1ccccc1)(N1C=CC=CB1c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	The Preparation and Crystal Structures of η1-Derivatives of 2-Phenyl-1,2-azaboratabenzene
Authors of publication	Pan, Jun; Kampf, Jeff W.; Ashe III, Arthur J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1345
a	14.7537 ± 0.0016 Å
b	11.6042 ± 0.0012 Å
c	15.1993 ± 0.0017 Å
α	90°
β	108.281 ± 0.002°
γ	90°
Cell volume	2470.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.028
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178599 (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 4/07/10.	4071040.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071040.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071040.cif
43004	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071040 via cif-deposit CGI script.	4071040.cif