Crystallography Open Database

Information card for entry 7218170

Preview

Coordinates	7218170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 Cd N4 O6 P2
Calculated formula	C40 H38 Cd N4 O6 P2
Title of publication	Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies
Authors of publication	Zubatyuk, Roman I.; Sinelshchikova, Anna A.; Enakieva, Yulia Y.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Nefedov, Sergey E.; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Shishkin, Oleg V.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	45
Pages of publication	10428
a	12.4567 ± 0.0016 Å
b	11.7829 ± 0.0015 Å
c	12.1147 ± 0.0016 Å
α	90°
β	91.889 ± 0.002°
γ	90°
Cell volume	1777.2 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218170.cif
126351	2014-11-06	cif/ Updating files of 7218167, 7218168, 7218169, 7218170 Original log message: Adding full bibliography for 7218167--7218170.cif.	7218170.cif
124028	2014-09-20	cif/ Adding structures of 7218167, 7218168, 7218169, 7218170 via cif-deposit CGI script.	7218170.cif