Crystallography Open Database

Information card for entry 7209204

7209203 << 7209204 >> 7209205

Preview

Coordinates	7209204.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB6formI
Formula	C90 H92 Cl3 N60 O58
Calculated formula	C90 H92 Cl3 N60 O58
Title of publication	Identification of solid-state forms of cucurbit[6]uril for carbon dioxide capture
Authors of publication	Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	1528
a	19.704 ± 0.0009 Å
b	38.121 ± 0.0018 Å
c	23.7705 ± 0.001 Å
α	90°
β	110.449 ± 0.002°
γ	90°
Cell volume	16729.7 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1192
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2971
Weighted residual factors for all reflections included in the refinement	0.3076
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
180423 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/92.	7209204.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209204.cif
73797	2013-02-21	cif/ Adding structures of 7209204, 7209205 via cif-deposit CGI script.	7209204.cif