Crystallography Open Database

Information card for entry 4032455

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Structure parameters

Formula	C36 H28 Br2 O2
Calculated formula	C36 H28 Br2 O2
SMILES	Brc1ccc(c2ccc([C@@H]3c4c(OC)ccc(OC)c4[C@@H](C=C3)c3ccc(cc3)c3ccc(Br)cc3)cc2)cc1
Title of publication	Synthesis and Characterization of Functionalized [12]Cycloparaphenylenes Containing Four Alternating Biphenyl and Naphthyl Units.
Authors of publication	Farajidizaji, Behzad; Huang, Changfeng; Thakellapalli, Haresh; Li, Shuangjiang; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4458 - 4464
a	10.6995 ± 0.0004 Å
b	15.0959 ± 0.0006 Å
c	34.2987 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5539.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0399
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032455.cif
196016	2017-05-04	cif/ Adding structures of 4032455 via cif-deposit CGI script.	4032455.cif