Crystallography Open Database

Information card for entry 4508907

Preview

Coordinates	4508907.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:2 Co-crystal of 4,4'-biphenol and caprolactam
Chemical name	1:2 Co-crystal of 4,4'-biphenol and caprolactam
Formula	C24 H32 N2 O4
Calculated formula	C24 H32 N2 O4
SMILES	c1(ccc(cc1)c1ccc(cc1)O)O.O=C1CCCCCN1.C1(=O)CCCCCN1
Title of publication	Supramolecular Heterocatemers and Their Role in Cocrystal Design
Authors of publication	Bis, Joanna A.; McLaughlin, Olga L.; Vishweshwar, Peddy; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	12
Pages of publication	2648
a	6.6784 ± 0.0009 Å
b	15.13 ± 0.002 Å
c	22.084 ± 0.003 Å
α	90°
β	92.2 ± 0.002°
γ	90°
Cell volume	2229.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0584
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179625 (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 4/50/89.	4508907.cif
97003	2014-01-29	cif/ Adding structures of 4508907 via cif-deposit CGI script.	4508907.cif