Crystallography Open Database

Information card for entry 4113659

Preview

Coordinates	4113659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H42 B Cr F4 N6
Calculated formula	C66 H42 B Cr F4 N6
Title of publication	First Isocyanoazulene and Its Homoleptic Complexes
Authors of publication	Randall E. Robinson; Thomas C. Holovics; Stephan F. Deplazes; Gerald H. Lushington; Douglas R. Powell; Mikhail V. Barybin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4432 - 4433
a	19.934 ± 0.007 Å
b	13.572 ± 0.005 Å
c	21.073 ± 0.007 Å
α	90°
β	106.973 ± 0.006°
γ	90°
Cell volume	5453 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0997
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
178907 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113659.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113659.cif
66925	2012-09-17	cif/ Adding structures of 4113659 via cif-deposit CGI script.	4113659.cif