Crystallography Open Database

Information card for entry 7120403

7120402 << 7120403 >> 7120404

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Structure parameters

Formula	C88 H48
Calculated formula	C88 H48
SMILES	C(c1cc2ccc3cccc4ccc(c1)c2c34)(c1cc2ccc3cccc4ccc(c1)c2c34)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C(c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
Title of publication	Contorted Polycyclic Aromatic Hydrocarbons with Cove Regions and Zig-Zag Edges
Authors of publication	Chen, Yulan; MarsZALEK, Tomasz; Fritz, Torsten; Baumgarten, Martin; Wagner, Manfred; Pisula, Wojciech; Chen, Long; Muellen, K.
Journal of publication	Chem. Commun.
Year of publication	2017
a	19.3329 ± 0.0013 Å
b	15.9912 ± 0.0008 Å
c	21.1165 ± 0.0013 Å
α	90°
β	90.938 ± 0.005°
γ	90°
Cell volume	6527.4 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120403.cif
198563	2017-07-08	cif/ Adding structures of 7120402, 7120403 via cif-deposit CGI script.	7120403.cif