Crystallography Open Database

Information card for entry 7214016

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Structure parameters

Formula	C18 H16 Br N O2
Calculated formula	C18 H16 Br N O2
SMILES	Brc1cc(ccc1)C[NH3+].c1c(ccc2ccccc12)C(=O)[O-]
Title of publication	Control of crystal structures of fluorescent two-component supramolecular systems by varying substituents and their positions
Authors of publication	Tanaka, Yuki; Tabata, Hideyuki; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	1741
a	10.6279 ± 0.0009 Å
b	8.7139 ± 0.0007 Å
c	33.989 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3147.7 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7214016.cif
180471	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 7/21/40.	7214016.cif
105223	2014-03-11	cif/ Adding structures of 7214013, 7214014, 7214015, 7214016, 7214017, 7214018 via cif-deposit CGI script.	7214016.cif