Crystallography Open Database

Information card for entry 8000421

Preview

Coordinates	8000421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67.28 H51.67 Cl1.19 N4 O12.68 Zn
Calculated formula	C67.2725 H51.6405 Cl1.198 N4 O12.6735 Zn
Title of publication	Double Hangman Iron Porphyrin and the Effect of Electrostatic Nonbonding Interactions on Carbon Dioxide Reduction.
Authors of publication	Margarit, Charles G.; Asimow, Naomi G.; Gonzalez, Miguel I.; Nocera, Daniel G.
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	1890 - 1895
a	13.6905 ± 0.0009 Å
b	19.3639 ± 0.0013 Å
c	28.2678 ± 0.0019 Å
α	90°
β	97.376 ± 0.002°
γ	90°
Cell volume	7431.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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