Crystallography Open Database

Information card for entry 4518512

Preview

Coordinates	4518512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 Cl2 F6 Fe N8 O8 S2
Calculated formula	C31 H38 Cl2 F6 Fe N8 O8 S2
SMILES	[Fe]123(=C4N5C(=C(N4CN4C=1N(C(=C4C)C)CCN1C=2N(C(=C1C)C)CN1C=3N(C(=C1C)C)CC5)C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
Title of publication	Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based Organometallic Heme Analogue
Authors of publication	Massie, Allyssa A.; Schremmer, Claudia; Rüter, Isabelle; Dechert, Sebastian; Siewert, Inke; Meyer, Franc
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	3257 - 3267
a	13.5494 ± 0.0005 Å
b	14.2148 ± 0.0003 Å
c	23.1891 ± 0.0008 Å
α	90°
β	90.538 ± 0.003°
γ	90°
Cell volume	4466.1 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	8
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	0.1578
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
262321 (current)	2021-03-01	cif/ Adding structures of 4518511, 4518512 via cif-deposit CGI script.	4518512.cif