Crystallography Open Database

Information card for entry 7208512

7208511 << 7208512 >> 7208513

Preview

Coordinates	7208512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H56 N4 O11
Calculated formula	C52 H56 N4 O11
SMILES	n1ccc(cc1)CCc1ccncc1.N(C(=O)C)(C)C.OC(=O)c1ccc(C2C(C(C2c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.O.N(C(=O)C)(C)C
Title of publication	Co-crystals of tetrakis-1,2,3,4-(4′-carboxyphenyl)cyclobutane with dipyridyl spacers: design and serendipity
Authors of publication	Kole, Goutam Kumar; Tan, Geok Kheng; Koh, Lip Lin; Vittal, Jagadese J.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	6190
a	28.787 ± 0.003 Å
b	10.7716 ± 0.0012 Å
c	14.7431 ± 0.0016 Å
α	90°
β	95.24 ± 0.003°
γ	90°
Cell volume	4552.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
180416 (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 7/20/85.	7208512.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7208512.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208512.cif
66478	2012-09-11	cif/ Adding structures of 7208509, 7208510, 7208511, 7208512 via cif-deposit CGI script.	7208512.cif