Crystallography Open Database

Information card for entry 7216311

Preview

Coordinates	7216311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H31 Br N6 O5 S2 Zn
Calculated formula	C18 H31 Br N6 O5 S2 Zn
Title of publication	Disorder within dicarboxylates and supramolecular structural control in hydrogen-bonded networks
Authors of publication	Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Pritchard, Leigh S.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	63
Pages of publication	355
a	22.503 ± 0.0013 Å
b	9.465 ± 0.0008 Å
c	15.654 ± 0.0012 Å
α	90°
β	129.956 ± 0.003°
γ	90°
Cell volume	2555.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1284
Residual factor for significantly intense reflections	0.0934
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2359
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180494 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/63.	7216311.cif
115363	2014-06-03	cif/ Adding structures of 7216310, 7216311 via cif-deposit CGI script.	7216311.cif