Crystallography Open Database

Information card for entry 7156460

Preview

Coordinates	7156460.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	oDL3tTtPP
Formula	C69 H74 Cl6 N4 O5
Calculated formula	C69 H65 Cl6 N4 O5
Title of publication	Geometric deconstruction of core and electron activation of a π-system in a series of deformed porphyrins: mimics of heme.
Authors of publication	Liu, Qiuhua; Zhang, Jinjin; Tang, Min; Yang, Yan; Zhang, Jian; Zhou, Zaichun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	41
Pages of publication	7725 - 7736
a	13.8646 ± 0.0009 Å
b	15.0707 ± 0.001 Å
c	16.8583 ± 0.0011 Å
α	109.209 ± 0.006°
β	103.622 ± 0.006°
γ	95.483 ± 0.005°
Cell volume	3174.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1372
Residual factor for significantly intense reflections	0.1076
Weighted residual factors for significantly intense reflections	0.293
Weighted residual factors for all reflections included in the refinement	0.335
Goodness-of-fit parameter for all reflections included in the refinement	1.196
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230629 (current)	2019-11-17	cif/ Updating files of 7156452, 7156453, 7156454, 7156455, 7156456, 7156457, 7156458, 7156459, 7156460, 7156461, 7156462, 7156463 Original log message: Adding full bibliography for 7156452--7156463.cif.	7156460.cif
211214	2018-09-28	cif/ Adding structures of 7156452, 7156453, 7156454, 7156455, 7156456, 7156457, 7156458, 7156459, 7156460, 7156461, 7156462, 7156463 via cif-deposit CGI script.	7156460.cif