Crystallography Open Database

Information card for entry 4347171

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Coordinates	4347171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H146 N8 O37 Zn
Calculated formula	C120 H146 N8 O37 Zn
SMILES	[Zn]123([OH2])[n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5c(OCCCC)c4c(Oc5c(O4)cc4OCCOCCOCCOCCOc4c5)c1OCCCC)c1c(OCCCC)c4c(Oc5c(O4)cc4OCCOCCOCCOCCOc4c5)c(OCCCC)c21)c1c(OCCCC)c2Oc4cc5OCCOCCOCCOCCOc5cc4Oc2c(OCCCC)c31)c1c(OCCCC)c2Oc3cc4OCCOCCOCCOCCOc4cc3Oc2c(OCCCC)c61
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	15.3014 ± 0.0019 Å
b	27.68 ± 0.003 Å
c	16.636 ± 0.002 Å
α	90°
β	105.048 ± 0.002°
γ	90°
Cell volume	6804.4 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1802
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2674
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
232201 (current)	2019-11-23	cif/ Adding structures of 4347171 via cif-deposit CGI script.	4347171.cif