Crystallography Open Database

Information card for entry 4507649

Preview

Coordinates	4507649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H32 Br2 N8 O8 Sn
Calculated formula	C56 H32 Br2 N8 O8 Sn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Sn]([n]78)(OC(=O)c1cc(Br)cc(c1)C(=O)O)(n56)([n]34)OC(=O)c1cc(Br)cc(c1)C(=O)O)c1cnccc1)c1cnccc1)c1cnccc1)c1cnccc1
Title of publication	Crystal Engineering of Molecular Networks: Tailoring Hydrogen-Bonding Self-Assembly of Tin-Tetrapyridylporphyrins with Multidentate Carboxylic Acids As Axial Ligands
Authors of publication	Patra, Ranjan; Titi, Hatem M.; Goldberg, Israel
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1342
a	25.487 ± 0.0012 Å
b	12.271 ± 0.0007 Å
c	21.9787 ± 0.0018 Å
α	90°
β	120.463 ± 0.001°
γ	90°
Cell volume	5925 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179612 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76.	4507649.cif
85603	2013-05-07	cif/ Adding structures of 4507645, 4507646, 4507647, 4507648, 4507649 via cif-deposit CGI script.	4507649.cif