Crystallography Open Database

Information card for entry 1515169

Preview

Coordinates	1515169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H168 N12
Calculated formula	C108 H168 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	18.9708 ± 0.0007 Å
b	25.2751 ± 0.0007 Å
c	26.5778 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	12743.8 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1668
Residual factor for significantly intense reflections	0.1426
Weighted residual factors for significantly intense reflections	0.3419
Weighted residual factors for all reflections included in the refinement	0.3583
Goodness-of-fit parameter for all reflections included in the refinement	1.427
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.	1515169.cif
110887	2014-04-20	cif/ Adding structures of 1515169, 1515170 via cif-deposit CGI script.	1515169.cif