Crystallography Open Database

Information card for entry 1544257

Preview

Coordinates	1544257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H59 Na O6 Si4
Calculated formula	C37 H59 Na O6 Si4
SMILES	[Si]1([O]2[Na]345([O](CC2)C)[O]([Si](C)(C)C1[Si]([O]4CC[O]5C)(C)C)CC[O]3C)(C)C.[Si]([c-]1c2c(c3c1cccc3)cccc2)(c1ccccc1)(C)C
Title of publication	Electronic nature of zwitterionic alkali metal methanides, silanides and germanides - a combined experimental and computational approach.
Authors of publication	Li, H.; Aquino, A. J. A.; Cordes, D. B.; Hase, W. L.; Krempner, C.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1316 - 1328
a	23.272 ± 0.004 Å
b	9.7485 ± 0.0017 Å
c	37.173 ± 0.006 Å
α	90°
β	94.149 ± 0.002°
γ	90°
Cell volume	8411 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
196350 (current)	2017-05-06	cif/ Updating files of 1544257, 1544258, 1544259, 1544260, 1544261 Original log message: Adding full bibliography for 1544257--1544261.cif.	1544257.cif
191507	2017-02-04	cif/ Updating files of 1544257, 1544258, 1544259, 1544260, 1544261 Original log message: Adding full bibliography for 1544257--1544261.cif.	1544257.cif
187215	2016-10-08	cif/ Adding structures of 1544257, 1544258, 1544259, 1544260, 1544261 via cif-deposit CGI script.	1544257.cif