Crystallography Open Database

Information card for entry 4506169

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Coordinates	4506169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H64 Cu2 N4 O8
Calculated formula	C60 H64 Cu2 N4 O8
SMILES	[Cu]123([O]4[Cu]5(Oc6c(c7c4cccc7)cccc6)([O]3c3ccccc3c3ccccc3O1)[NH2][C@@H]1CCCC[C@H]1[NH2]5)[NH2][C@@H]1CCCC[C@H]1[NH2]2.c1(O)ccccc1c1ccccc1O.c1(c(O)cccc1)c1c(O)cccc1
Title of publication	Crystallization-Induced Dynamic Resolution of Stereolabile Biaryl Derivatives Involving Supramolecular Interactions
Authors of publication	Degenbeck, H.; Felten, A.-S.; Etxebarria, J.; Escudero-Adán, E. C.; Benet-Buchholz, J.; Vidal-Ferran, A.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2719
a	30.212 ± 0.008 Å
b	14.544 ± 0.003 Å
c	19.125 ± 0.004 Å
α	90°
β	117.215 ± 0.008°
γ	90°
Cell volume	7473 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.2005
Weighted residual factors for all reflections included in the refinement	0.2231
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
179597 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506169.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506169.cif
62163	2012-07-07	cif/ Adding structures of 4506169 via cif-deposit CGI script.	4506169.cif