Crystallography Open Database

Information card for entry 7220961

7220960 << 7220961 >> 7220962

Preview

Coordinates	7220961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H44 N6 O14 Sn
Calculated formula	C64 H44 N6 O14 Sn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Sn]([n]78)(Oc1ccc(N(=O)=O)cc1)(n56)([n]34)Oc1ccc(N(=O)=O)cc1)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC
Title of publication	Axial Ligand Modified High Valent Tin(IV) Porphyrins: Synthesis, Structure, Photophysical Studies and Photodynamic Antimicrobial Activities on Candida Albicans
Authors of publication	Soman, Rahul; Raghav, Darpan; Sujatha, Subramaniam; K, Rathinasamy; Arunkumar, Chellaiah
Journal of publication	RSC Adv.
Year of publication	2015
a	10.6568 ± 0.0005 Å
b	12.5048 ± 0.0005 Å
c	13.3413 ± 0.0005 Å
α	73.218 ± 0.003°
β	76.096 ± 0.004°
γ	74.284 ± 0.004°
Cell volume	1612.98 ± 0.12 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	0.0378
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7220961.cif
139845	2015-07-01	cif/ Adding structures of 7220960, 7220961 via cif-deposit CGI script.	7220961.cif