Crystallography Open Database

Information card for entry 4330284

Preview

Coordinates	4330284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Fe N3 O3
Calculated formula	C31 H35 Fe N3 O3
SMILES	[Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(OC)cccc1C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
Title of publication	Ligand-Based Reduction of CO2and Release of CO on Iron(II)
Authors of publication	Zachary Thammavongsy; Takele Seda; Lev N. Zakharov; Werner Kaminsky; John D. Gilbertson
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9168 - 9170
a	12.3781 ± 0.0013 Å
b	16.5543 ± 0.0017 Å
c	14.2318 ± 0.0015 Å
α	90°
β	92.064 ± 0.002°
γ	90°
Cell volume	2914.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179405 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330284.cif
79536	2013-04-05	cif/ Adding structures of 4330284 via cif-deposit CGI script.	4330284.cif