Crystallography Open Database

Information card for entry 4086302

Preview

Coordinates	4086302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Fe O2
Calculated formula	C12 H10 Fe O2
SMILES	[Fe]1234(C5C=CC=C5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
Title of publication	Synthesis and Structure of Chromium(VI) Nitrido Cyclopentadienyl Complexes
Authors of publication	Billow, Brennan S.; Bemowski, Ross D.; DiFranco, Stephen A.; Staples, Richard J.; Odom, Aaron L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4567
a	12.522 ± 0.0016 Å
b	7.4596 ± 0.0009 Å
c	11.2323 ± 0.0014 Å
α	90°
β	98.154 ± 0.002°
γ	90°
Cell volume	1038.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0375
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
160442 (current)	2015-10-06	cif/ Adding structures of 4086301, 4086302, 4086303, 4086304, 4086305, 4086306 via cif-deposit CGI script.	4086302.cif