Crystallography Open Database

Information card for entry 4074643

Preview

Coordinates	4074643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 B Cr N O5
Calculated formula	C17 H18 B Cr N O5
SMILES	[Cr]12345([B]6([CH]5=[CH]4[CH]3=[CH]2[NH]16)c1ccccc1)(C#[O])(C#[O])C#[O].CC(=O)OCC
Title of publication	Switchable Haptotropic Migrations of Tricarbonylchromium Complexes of 1,2-Dihydro-2-phenyl-1,2-azaborine
Authors of publication	Pan, Jun; Kampf, Jeff W.; Ashe, Arthur J.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	1
Pages of publication	197
a	7.5897 ± 0.0013 Å
b	9.9787 ± 0.0017 Å
c	13.252 ± 0.002 Å
α	68.342 ± 0.003°
β	75.79 ± 0.003°
γ	75.134 ± 0.003°
Cell volume	888.8 ± 0.3 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 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 all reflections	0.034
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178635 (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 4/07/46.	4074643.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074643.cif
48624	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074643 via cif-deposit CGI script.	4074643.cif