Crystallography Open Database

Information card for entry 4118519

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Structure parameters

Formula	C47 H32 Cl2 O4
Calculated formula	C47 H32 Cl2 O4
SMILES	O(C)c1cc(OC)c2c3ccccc3c3c4c(c5ccccc5c1c24)c1c2c3c3ccccc3c3c2c(c2ccccc12)c(OC)cc3OC.ClCCl
Title of publication	Curved Polycyclic Aromatic Molecules That Are π-Isoelectronic to Hexabenzocoronene
Authors of publication	Jiye Luo; Xiaomin Xu; Renxin Mao; Qian Miao
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13796 - 13803
a	9.1951 ± 0.0015 Å
b	12.2939 ± 0.0019 Å
c	30.429 ± 0.005 Å
α	90°
β	98.886 ± 0.003°
γ	90°
Cell volume	3398.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2733
Residual factor for significantly intense reflections	0.1001
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.3112
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118519.cif
178956	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 4/11/85.	4118519.cif
76059	2013-03-15	cif/ Adding structures of 4118519 via cif-deposit CGI script.	4118519.cif