Crystallography Open Database

Information card for entry 1514898

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Structure parameters

Formula	C30 H35 Br2 N3 O4 S2
Calculated formula	C30 H35 Br2 N3 O4 S2
SMILES	Brc1c2c(c(c3ccc(c4c3nn(CCCCCCCCCCCC)n4)c3c4c(c(Br)s3)OCCO4)s1)OCCO2
Title of publication	Solution-processable blue-to-transmissive electrochromic benzotriazole-containing conjugated polymers
Authors of publication	Neo, Wei Teng; Loo, Lee May; Song, Jing; Wang, Xiaobai; Cho, Ching Mui; On Chan, Hardy Sze; Zong, Yun; Xu, Jianwei
Journal of publication	Polymer Chemistry
Year of publication	2013
Journal volume	4
Journal issue	17
Pages of publication	4663
a	15.9739 ± 0.0006 Å
b	13.3946 ± 0.0004 Å
c	15.1964 ± 0.0005 Å
α	90°
β	108.737 ± 0.001°
γ	90°
Cell volume	3079.16 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0694
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1514898.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.	1514898.cif
110401	2014-04-18	cif/ Adding structures of 1514898 via cif-deposit CGI script.	1514898.cif