Crystallography Open Database

Information card for entry 4506168

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Structure parameters

Formula	C38 H54 Cu N4 O6
Calculated formula	C38 H54 Cu N4 O6
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	11.6774 ± 0.0006 Å
b	13.3074 ± 0.0006 Å
c	23.8176 ± 0.0012 Å
α	90°
β	98.373 ± 0.003°
γ	90°
Cell volume	3661.7 ± 0.3 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	0.0695
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506168.cif
179597	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.	4506168.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506168.cif
62162	2012-07-07	cif/ Adding structures of 4506168 via cif-deposit CGI script.	4506168.cif