Crystallography Open Database

Information card for entry 4518712

Preview

Coordinates	4518712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H68
Calculated formula	C65 H44
SMILES	c12c([C@H]3C=C[C@@H]1C3)c1ccc2c2ccc(c3ccc(c4ccc(c5ccc(c6ccc(c7ccc(c8ccc(c9ccc(c%10ccc1cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2
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	6.5747 ± 0.0003 Å
b	28.3155 ± 0.0016 Å
c	32.6239 ± 0.0017 Å
α	90°
β	91.334 ± 0.004°
γ	90°
Cell volume	6071.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
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	0.0617
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
265186 (current)	2021-05-14	cif/ Adding structures of 4518712 via cif-deposit CGI script.	4518712.cif