Crystallography Open Database

Information card for entry 1520622

1520621 << 1520622 >> 1520623

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Coordinates	1520622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.39 H77.58 F N O12
Calculated formula	C38.388 H77.572 F N O12
SMILES	[F-].O[C@@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C.O[C@@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.CCCCCC
Title of publication	Coordination diversity in hydrogen-bonded homoleptic fluoride‒alcohol complexes modulates reactivity
Authors of publication	Engle, Keary M.; Pfeifer, Lukas; Pidgeon, George W.; Giuffredi, Guy T.; Thompson, Amber L.; Paton, Robert S.; Brown, John M.; Gouverneur, Véronique
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	9
Pages of publication	5293
a	18.978 ± 0.0002 Å
b	24.2645 ± 0.0002 Å
c	10.3218 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4753.1 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections	0.0978
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.9807
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1520622.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520622.cif
171003	2015-12-09	cif/ Updating files of 1520618, 1520619, 1520620, 1520621, 1520622, 1520623, 1520624, 1520625, 1520626, 1520627, 1520628, 1520629, 1520630, 1520631 Original log message: Adding full bibliography for 1520618--1520631.cif.	1520622.cif
139492	2015-06-23	cif/ Adding structures of 1520618, 1520619, 1520620, 1520621, 1520622, 1520623, 1520624, 1520625, 1520626, 1520627, 1520628, 1520629, 1520630, 1520631 via cif-deposit CGI script.	1520622.cif