Crystallography Open Database

Information card for entry 4117496

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Structure parameters

Formula	C34 H28 Br2 O4
Calculated formula	C34 H28 Br2 O4
SMILES	O[C@@]1(C=C[C@@](O)(c2ccccc12)c1ccc(c2ccccc12)Br)c1ccc(c2ccccc12)Br.CC(=O)OCC.O[C@]1(C=C[C@](O)(c2ccccc12)c1ccc(c2ccccc12)Br)c1ccc(c2ccccc12)Br.CC(=O)OCC
Title of publication	Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring
Authors of publication	Akiko Yagi; Yasutomo Segawa; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2962 - 2965
a	6.9781 ± 0.0014 Å
b	18.955 ± 0.004 Å
c	21.355 ± 0.004 Å
α	90°
β	96.569 ± 0.003°
γ	90°
Cell volume	2806.1 ± 1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0527
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117496.cif
178945	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74.	4117496.cif
74595	2013-03-01	cif/ Adding structures of 4117496 via cif-deposit CGI script.	4117496.cif