Crystallography Open Database

Information card for entry 1513376

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Structure parameters

Formula	C19 H21 Br N2 O3
Calculated formula	C19 H21 Br N2 O3
SMILES	BrCCCCCOc1ccc(cc1)/N=N/c1ccc(cc1)C(=O)OC
Title of publication	Photoresponsive smectic liquid crystalline multipods and hyperbranched azo polymers.
Authors of publication	Nardele, Chinmay G.; Asha, S. K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2014
Journal volume	118
Journal issue	6
Pages of publication	1670 - 1684
a	6.5873 ± 0.0004 Å
b	15.1475 ± 0.001 Å
c	18.706 ± 0.0006 Å
α	80.57 ± 0.004°
β	87.305 ± 0.004°
γ	88.026 ± 0.005°
Cell volume	1838.57 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513376.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513376.cif
104353	2014-03-10	cif/ Adding structures of 1513376 via cif-deposit CGI script.	1513376.cif