Crystallography Open Database

Information card for entry 7217142

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Structure parameters

Formula	C18 H22 N2 O2
Calculated formula	C18 H22 N2 O2
SMILES	N12CCN(CC1)CC2.Oc1ccc(cc1)c1ccc(O)cc1
Title of publication	Two-step dielectric anomalies coupled with structural phase transitions in co-crystal of 1,4-diazabicyclo[2.2.2]octane and 4, 4'-biphenol
Authors of publication	Ren, XiaoMing; Zhai, Lu; Ning, Wei-Hua
Journal of publication	RSC Advances
Year of publication	2014
a	11.3698 ± 0.0018 Å
b	6.2439 ± 0.0009 Å
c	21.563 ± 0.003 Å
α	90°
β	96.206 ± 0.004°
γ	90°
Cell volume	1521.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217142.cif
180502	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217142.cif
120479	2014-07-16	cif/ Adding structures of 7217142, 7217143, 7217144 via cif-deposit CGI script.	7217142.cif