Crystallography Open Database

Information card for entry 7120402

7120401 << 7120402 >> 7120403

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Structure parameters

Formula	C125 H104
Calculated formula	C125 H104
SMILES	C(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C(c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C)c1cc2ccc3cc(cc4ccc(c1)c2c34)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
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	17.051 ± 0.004 Å
b	19.249 ± 0.004 Å
c	33.459 ± 0.008 Å
α	76.645 ± 0.009°
β	77.196 ± 0.008°
γ	66.876 ± 0.008°
Cell volume	9721 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2402
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.2641
Weighted residual factors for all reflections included in the refinement	0.352
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
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.	7120402.cif
198563	2017-07-08	cif/ Adding structures of 7120402, 7120403 via cif-deposit CGI script.	7120402.cif