Crystallography Open Database

Information card for entry 4518714

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Structure parameters

Formula	C25 H22 Br2 O2
Calculated formula	C25 H22 Br2 O2
SMILES	Brc1ccc([C@@]2(OC)C=C[C@](OC)(C3=C2[C@@H]2C[C@H]3C=C2)c2ccc(Br)cc2)cc1
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	12.3702 ± 0.0005 Å
b	15.2429 ± 0.0006 Å
c	12.0344 ± 0.0004 Å
α	90°
β	112.703 ± 0.001°
γ	90°
Cell volume	2093.36 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0344
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4518714.cif
265188	2021-05-14	cif/ Adding structures of 4518714 via cif-deposit CGI script.	4518714.cif