Crystallography Open Database

Information card for entry 7046925

Preview

Coordinates	7046925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H151 Na O28 Sn12
Calculated formula	C60 H140 Na O28 Sn12
SMILES	C([Sn]1234[O]56[Sn]78(CCCC)([O]1C)[O](C)[Sn]15(CCCC)([O]2C)O[Sn]25(CCCC)(O8)[O]89[Sn]%10%11(CCCC)(O[Sn]%12%13%14(O[Sn]%15%16%17([O]([Sn]%18([O]([Sn](O[Sn]%19([O]%14C)([O]([Sn]([O]%13C)([O]%12%19%13)(O1)(CCCC)O%11)C)(O4)CCCC)([O]%16C)([O]%17%18[Na]69%13)(O3)CCCC)C)(O7)(CCCC)O[Sn]8(CCCC)([O]%10C)(O%15)[O]5C)C)CCCC)CCCC)[O]2C)CCC
Title of publication	Alkyltin clusters: the less symmetric Keggin isomers.
Authors of publication	Hutchison, Danielle C.; Stern, Rebecca D.; Olsen, Morgan R.; Zakharov, Lev N.; Persson, Kristin A.; Nyman, May
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	29
Pages of publication	9804 - 9813
a	16.1584 ± 0.0006 Å
b	24.8434 ± 0.0011 Å
c	23.591 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	9470.1 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229170 (current)	2019-11-17	cif/ Updating files of 7046925, 7046926, 7046927 Original log message: Adding full bibliography for 7046925--7046927.cif.	7046925.cif
208774	2018-07-03	cif/ Adding structures of 7046925, 7046926, 7046927 via cif-deposit CGI script.	7046925.cif