Crystallography Open Database

Information card for entry 1515170

Preview

Coordinates	1515170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H195 Cl9 N12
Calculated formula	C123 H195 Cl12.96 N12
Title of publication	Alkylated organic cages: from porous crystals to neat liquids
Authors of publication	Giri, Nicola; Davidson, Christine E.; Melaugh, Gavin; Del Pópolo, Mario G.; Jones, James T. A.; Hasell, Tom; Cooper, Andrew I.; Horton, Peter N.; Hursthouse, Michael B.; James, Stuart L.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2153
a	19.2362 ± 0.0001 Å
b	19.2362 ± 0.0001 Å
c	19.2362 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	7118 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.2022
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515170.cif
110887	2014-04-20	cif/ Adding structures of 1515169, 1515170 via cif-deposit CGI script.	1515170.cif