Crystallography Open Database

Information card for entry 4508908

Preview

Coordinates	4508908.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:2 co-crystal of resorcinol and caprolactam
Chemical name	1:2 co-crystal of resorcinol and caprolactam
Formula	C18 H18 N2 O3
Calculated formula	C18 H28 N2 O4
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	6.5876 ± 0.0013 Å
b	9.3924 ± 0.0019 Å
c	16.172 ± 0.003 Å
α	76.124 ± 0.004°
β	79.358 ± 0.004°
γ	78.071 ± 0.004°
Cell volume	940.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4508908.cif
97004	2014-01-29	cif/ Adding structures of 4508908 via cif-deposit CGI script.	4508908.cif