Crystallography Open Database

Information card for entry 1558974

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Structure parameters

Chemical name	Phenol Pentafluorophenol
Formula	C12 H7 F5 O2
Calculated formula	C12 H7 F5 O2
SMILES	Oc1c(F)c(F)c(F)c(F)c1F.Oc1ccccc1
Title of publication	‘Sacrificial’ Supramolecular Assembly and Pressure-Induced Polymerization: Toward Sequence-Defined Functionalized Nanothreads
Authors of publication	Gerthoffer, Margaret C.; Wu, Sikai; Chen, Bo; Wang, Tao; Huss, Steven; Oburn, Shalisa M.; Crespi, Vincent; Badding, John; Elacqua, Elizabeth
Journal of publication	Chemical Science
Year of publication	2020
a	7.4348 ± 0.0006 Å
b	23.1324 ± 0.0018 Å
c	20.2671 ± 0.0016 Å
α	90°
β	90.377 ± 0.001°
γ	90°
Cell volume	3485.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558974.cif
273808	2022-03-18	cif/1: Fixing Z values and formulae	1558974.cif
255885	2020-09-04	cif/ Adding structures of 1558974 via cif-deposit CGI script.	1558974.cif