Crystallography Open Database

Information card for entry 4132329

Preview

Coordinates	4132329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H34 N6 O Zn
Calculated formula	C50 H34 N6 O Zn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]34)(n56)([n]78)[OH2])c1ccccc1)c1ccccc1NCc1ncccc1)c1ccccc1)c1ccccc1
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	10.718 ± 0.005 Å
b	11.09 ± 0.005 Å
c	11.966 ± 0.005 Å
α	109.125 ± 0.005°
β	106.64 ± 0.005°
γ	108.575 ± 0.005°
Cell volume	1146.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1991
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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
242313 (current)	2019-11-26	cif/ Adding structures of 4132329 via cif-deposit CGI script.	4132329.cif