Crystallography Open Database

Information card for entry 4312733

Preview

Coordinates	4312733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79.87 H93.87 Br2 Cl5.62 N8 O12 S6
Calculated formula	C79.883 H93.883 Br2 Cl5.649 N8 O12 S6
Title of publication	A Ditopic Azacryptate Proton Cage
Authors of publication	Paula Morehouse; Md. Alamgir Hossain; José M. Llinares; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8131 - 8133
a	15.2308 ± 0.001 Å
b	16.0947 ± 0.0011 Å
c	19.8831 ± 0.0014 Å
α	96.72 ± 0.002°
β	107.374 ± 0.002°
γ	102.707 ± 0.002°
Cell volume	4449.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0938
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2347
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179166 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/27.	4312733.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312733.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312733.cif
5747	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 4312733 via cif-deposit CGI script.	4312733.cif