Crystallography Open Database

Information card for entry 4103262

Preview

Coordinates	4103262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.5 H65.5 N12.5 O5.5
Calculated formula	C60 H36 N10
Title of publication	Exceptional Thermal Stability in a Supramolecular Organic Framework: Porosity and Gas Storage
Authors of publication	Wenbin Yang; Alex Greenaway; Xiang Lin; Ryotaro Matsuda; Alexander J. Blake; Claire Wilson; William Lewis; Peter Hubberstey; Susumu Kitagawa; Neil R. Champness; Martin Schröder
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14457 - 14469
a	14.319 ± 0.002 Å
b	6.8536 ± 0.0008 Å
c	32.694 ± 0.004 Å
α	90°
β	93.782 ± 0.002°
γ	90°
Cell volume	3201.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.152
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
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.	4103262.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103262.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103262.cif
26243	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103262 via cif-deposit CGI script.	4103262.cif