Crystallography Open Database

Information card for entry 4132331

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Structure parameters

Formula	C64 H53 N5 O2 Zn
Calculated formula	C64 H53 N5 O2 Zn
SMILES	c1cccc(c1)CN(Cc1ccccc1)c1ccccc1C1=c2ccc3=C(c4ccccc4)c4ccc5=C(c6ccccc6)c6ccc7C(=c8ccc1[n]8[Zn]([O]=C(C)C)(n23)([n]45)n67)c1ccccc1.C(=O)(C)C
Title of publication	Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e<sup>-</sup>/4H<sup>+</sup> O<sub>2</sub> Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding.
Authors of publication	Bhunia, Sarmistha; Rana, Atanu; Roy, Pronay; Martin, Daniel J.; Pegis, Michael L.; Roy, Bijan; Dey, Abhishek
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9444 - 9457
a	17.481 ± 0.006 Å
b	13.53 ± 0.005 Å
c	21.851 ± 0.008 Å
α	90°
β	93.37 ± 0.007°
γ	90°
Cell volume	5159 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1585
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132331.cif
242315	2019-11-26	cif/ Adding structures of 4132331 via cif-deposit CGI script.	4132331.cif