Crystallography Open Database

Information card for entry 4518491

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Structure parameters

Formula	C49 H52 Br2
Calculated formula	C49 H52 Br2
SMILES	Brc1cc2ccc(c3cc4C(c5c(c4cc3)ccc(c5)c3ccc4cc(Br)cc4cc3)(CCCCCCCC)CCCCCCCC)ccc2c1
Title of publication	Correction to “Incorporation of 1,3-Free-2,6-Connected Azulene Units into the Backbone of Conjugated Polymers: Improving Proton Responsiveness and Electrical Conductivity’’
Authors of publication	Gao, Honglei; Ge, Congwu; Hou, Bin; Xin, Hanshen; Gao, Xike
Journal of publication	ACS Macro Letters
Year of publication	2021
Pages of publication	312 - 312
a	8.3204 ± 0.0004 Å
b	15.5192 ± 0.0007 Å
c	16.447 ± 0.001 Å
α	73.735 ± 0.004°
β	80.49 ± 0.003°
γ	80.842 ± 0.002°
Cell volume	1996.37 ± 0.18 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.03 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.2711
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518491.cif
261830	2021-02-07	cif/ Adding structures of 4518491 via cif-deposit CGI script.	4518491.cif