Crystallography Open Database

Information card for entry 1530395

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Structure parameters

Formula	C46 H52 Br2
Calculated formula	C46 H52 Br2
SMILES	Brc1c(c2ccc(cc2)C(C)(C)C)c(c(Br)c(c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
Title of publication	π-extended [12]cycloparaphenylenes: from a hexaphenylbenzene cyclohexamer to its unexpected C2-symmetric congener
Authors of publication	Golling, Florian E.; Osella, Silvio; Quernheim, Martin; Wagner, Manfred; Beljonne, David; Müllen, Klaus
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7072
a	12.9767 ± 0.0009 Å
b	10.3514 ± 0.0006 Å
c	15.6662 ± 0.0009 Å
α	90°
β	105.739 ± 0.005°
γ	90°
Cell volume	2025.5 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
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	0.0726
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1530395.cif
170956	2015-12-09	cif/ Updating files of 1530394, 1530395 Original log message: Adding full bibliography for 1530394--1530395.cif.	1530395.cif
155482	2015-09-09	cif/ Adding structures of 1530394, 1530395 via cif-deposit CGI script.	1530395.cif