Crystallography Open Database

Information card for entry 4328004

Preview

Coordinates	4328004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.66667 H10 O1.66667 Rb
Calculated formula	C9.66667 H10 O1.66667 Rb
SMILES	c1(ccc(cc1)CC)[O-].O1CCOCC1.[Rb+]
Title of publication	Effects of the Alkali-Metal Cation Size on Molecular and Extended Structures: Formation of Coordination Polymers and Hybrid Materials in the Homologous Series [(4-Et-C6H4OM).(diox)n], M = Li, Na, K, Rb, Cs
Authors of publication	Jeffrey A. Bertke; Allen G. Oliver; Kenneth W. Henderson
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1020 - 1027
a	7.4579 ± 0.0003 Å
b	19.2403 ± 0.0006 Å
c	21.0434 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3019.56 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.2025
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	1.656
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
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4328004.cif
179383	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328004.cif
76948	2013-03-22	cif/ Adding structures of 4328004 via cif-deposit CGI script.	4328004.cif