Crystallography Open Database

Information card for entry 4082342

Preview

Coordinates	4082342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cr N O3
Calculated formula	C18 H15 Cr N O3
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]5[cH]4[cH]3[cH]2[cH]16)C(c1ccccn1)CC=C
Title of publication	Photochemistry of Chromium Arene Tricarbonyl Complexes with Tethered Pyridinyl and Propenyl Groups: Investigations of the Effect of Ring Size on Chelate Formation, Structure, and Linkage Isomerization
Authors of publication	Duke, Charles B.; Letterman, Roger G.; Johnson, Jermaine O.; Barr, James W.; Hu, Songnan; Ross, Charles R.; Webster, Charles Edwin; Burkey, Theodore J.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	2
Pages of publication	485
a	7.9515 ± 0.0003 Å
b	10.2396 ± 0.0004 Å
c	11.0854 ± 0.0004 Å
α	94.457 ± 0.002°
β	110.845 ± 0.001°
γ	106.65 ± 0.001°
Cell volume	791.7 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082342.cif
104377	2014-03-11	cif/ Adding structures of 4082335, 4082336, 4082337, 4082338, 4082339, 4082340, 4082341, 4082342, 4082343, 4082344 via cif-deposit CGI script.	4082342.cif