Crystallography Open Database

Information card for entry 4347172

Preview

Coordinates	4347172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N2 O9
Calculated formula	C30 H36 N2 O9
Title of publication	A Molecular Chameleon: Reversible pH- and Cation-Induced Control of the Optical Properties of Phthalocyanine-Based Complexes in the Visible and Near-Infrared Spectral Ranges.
Authors of publication	Safonova, Evgeniya A.; Martynov, Alexander G.; Nefedov, Sergey E.; Kirakosyan, Gayane A.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	5
Pages of publication	2450 - 2459
a	18.1274 ± 0.001 Å
b	15.3414 ± 0.0008 Å
c	20.7084 ± 0.0011 Å
α	90°
β	90.961 ± 0.001°
γ	90°
Cell volume	5758.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0862
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232202 (current)	2019-11-23	cif/ Adding structures of 4347172 via cif-deposit CGI script.	4347172.cif