Crystallography Open Database

Information card for entry 4338886

Preview

Coordinates	4338886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H44 Br2 N6 O Zn
Calculated formula	C61.5 H44 Br2 N6 O Zn
Title of publication	Metalloporphyrin-based inclusion materials: exploiting ligating topologies and hydrogen-bonding backbones in generating new supramolecular architectures.
Authors of publication	Kumar, D. Krishna; Das, Amitava; Dastidar, Parthasarathi
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	18
Pages of publication	7351 - 7361
a	18.5409 ± 0.0017 Å
b	11.9085 ± 0.0011 Å
c	23.836 ± 0.002 Å
α	90°
β	110.051 ± 0.002°
γ	90°
Cell volume	4943.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338886.cif
116984	2014-06-14	cif/ Adding structures of 4338886 via cif-deposit CGI script.	4338886.cif