Crystallography Open Database

Information card for entry 1551489

Preview

Coordinates	1551489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H34 Cl8
Calculated formula	C84 H34 Cl8
SMILES	c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c%11c%12c6c(c6c7c(c7c5c(c5c8c(c8c4c(c4c9c(c9c3c(c3c%10c(c%10c2c(ccc%10)c1ccc%11)ccc3)ccc9)ccc4)ccc8)ccc5)ccc7)ccc6)ccc%12.ClC(Cl)C(Cl)Cl.C(C(Cl)Cl)(Cl)Cl
Title of publication	A grossly warped nanographene and the consequences of multiple odd-membered-ring defects
Authors of publication	Katsuaki Kawasumi; Qianyan Zhang; Yasutomo Segawa; Lawrence T. Scott; Kenichiro Itami
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	739 - 744
a	10.181 ± 0.002 Å
b	16.443 ± 0.003 Å
c	18.458 ± 0.005 Å
α	72.977 ± 0.017°
β	83.516 ± 0.018°
γ	72.387 ± 0.015°
Cell volume	2815.1 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.2215
Residual factor for significantly intense reflections	0.1222
Weighted residual factors for significantly intense reflections	0.3111
Weighted residual factors for all reflections included in the refinement	0.3814
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	1551489.cif
216061	2019-06-18	cif/ Adding structures of 1551489 via cif-deposit CGI script.	1551489.cif