Crystallography Open Database

Information card for entry 4345562

Preview

Coordinates	4345562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H70 Cl8 In2 N8 O14 P2
Calculated formula	C82 H70 Cl8 In2 N8 O14 P2
SMILES	n12[In]345([n]6c7=C(c2ccc1C(=c1[n]4c(C(=c2n3c(=Cc6cc7)cc2)c3ccc(cc3)C(=O)OC)cc1)P(=[O][In]123(n4c6=C(P(=[O]5)(OCC)OCC)c5[n]1c(=C(c4n3c(C=c1[n]2c(C(=c4cc6)c2ccc(C(=O)OC)cc2)cc1)cc4)c2ccc(C(=O)OC)cc2)cc5)Cl)(OCC)OCC)c1ccc(C(=O)OC)cc1)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Gallium(III) and Indium(III) Complexes with meso-Monophosphorylated Porphyrins: Synthesis and Structure. A First Example of Dimers Formed by the Self-Assembly of meso-Porphyrinylphosphonic Acid Monoester.
Authors of publication	Enakieva, Yulia Yu; Volostnykh, Marina V.; Nefedov, Sergey E.; Kirakosyan, Gayane A.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu; Bessmertnykh-Lemeune, Alla G; Stern, Christine; Guilard, Roger
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	5
Pages of publication	3055 - 3070
a	12.878 ± 0.005 Å
b	12.999 ± 0.005 Å
c	14.3 ± 0.006 Å
α	98.088 ± 0.007°
β	114.435 ± 0.006°
γ	90.425 ± 0.007°
Cell volume	2152 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2159
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
194692 (current)	2017-04-04	cif/ Adding structures of 4345562 via cif-deposit CGI script.	4345562.cif