Crystallography Open Database

Information card for entry 7055627

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Structure parameters

Formula	C21 H17 N O2
Calculated formula	C21 H17 N O2
SMILES	c1(ccc(cc1)/C=C/c1cccc(/C=C/c2ccc(cc2)O)n1)O
Title of publication	Investigation of supramolecular architectures of bent-shaped pyridine derivatives: from a three-ring crystalline compound towards five-ring mesogens
Authors of publication	Trišović, Nemanja; Antanasijević, Jelena; Rogan, Jelena; Poleti, Dejan; Tóth-Katona, Tibor; Salamonczyk, Miroslaw; Jákli, Antal; Fodor-Csorba, Katalin
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	8
Pages of publication	6977
a	10.9312 ± 0.0006 Å
b	9.1547 ± 0.0009 Å
c	16.4772 ± 0.0009 Å
α	90°
β	93.129 ± 0.005°
γ	90°
Cell volume	1646.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1946
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055627.cif
185620	2016-08-07	cif/ Updating files of 7055627 Original log message: Adding full bibliography for 7055627.cif.	7055627.cif
183410	2016-06-11	cif/ Adding structures of 7055627 via cif-deposit CGI script.	7055627.cif