Crystallography Open Database

Information card for entry 7208510

7208509 << 7208510 >> 7208511

Preview

Coordinates	7208510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H54 N6 O10
Calculated formula	C58 H54 N6 O10
SMILES	C(=O)N(C)C.C(=O)N(C)C.OC(=O)c1ccc(C2C(C(C2c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
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	18.6545 ± 0.0008 Å
b	12.6058 ± 0.0005 Å
c	21.7602 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5117 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1559
Residual factor for significantly intense reflections	0.1443
Weighted residual factors for significantly intense reflections	0.3535
Weighted residual factors for all reflections included in the refinement	0.3719
Goodness-of-fit parameter for all reflections included in the refinement	1.632
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.	7208510.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 {}'	7208510.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208510.cif
66478	2012-09-11	cif/ Adding structures of 7208509, 7208510, 7208511, 7208512 via cif-deposit CGI script.	7208510.cif