Crystallography Open Database

Information card for entry 4518715

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Structure parameters

Formula	C71 H64 O3
Calculated formula	C71 H64 O3
SMILES	c12c([C@H]3C=C[C@@H]1C3)c1ccc2c2ccc(c3ccc(c4ccc(c5ccc(c6ccc(c7ccc(c8ccc(c9ccc1cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Controlled Polymerization of Norbornene Cycloparaphenylenes Expands Carbon Nanomaterials Design Space
Authors of publication	Maust, Ruth L.; Li, Penghao; Shao, Baihao; Zeitler, Sarah M.; Sun, Peiguan B.; Reid, Harrison W.; Zakharov, Lev N.; Golder, Matthew R.; Jasti, Ramesh
Journal of publication	ACS Central Science
Year of publication	2021
a	9.9507 ± 0.0004 Å
b	17.1984 ± 0.0007 Å
c	32.214 ± 0.0012 Å
α	82.982 ± 0.002°
β	85.75 ± 0.002°
γ	89.947 ± 0.002°
Cell volume	5456.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1454
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2717
Weighted residual factors for all reflections included in the refinement	0.3101
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518715.cif
265189	2021-05-14	cif/ Adding structures of 4518715 via cif-deposit CGI script.	4518715.cif