Crystallography Open Database

Information card for entry 2019937

2019936 << 2019937 >> 2019938

Preview

Structure parameters

Chemical name	Di-μ-aqua-bis[tetraaquasodium(I)] bis[4-(2,4,6-triisopropylbenzoyl)benzoate] dihydrate
Formula	C46 H78 Na2 O18
Calculated formula	C46 H78 Na2 O18
SMILES	c1c(c(C(=O)c2ccc(cc2)C(=O)[O-])c(cc1C(C)C)C(C)C)C(C)C.c1c(c(C(=O)c2ccc(cc2)C(=O)[O-])c(cc1C(C)C)C(C)C)C(C)C.[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.O.O
Title of publication	The crystal and molecular structure of sodium 4-(2,4,6-triisopropylbenzoyl)benzoate in terms of the photochemical behaviour of the anion
Authors of publication	Konieczny, Krzysztof; Bakowicz, Julia; Turowska-Tyrk, Ilona
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	410 - 414
a	6.1299 ± 0.0006 Å
b	8.7431 ± 0.0009 Å
c	26.054 ± 0.003 Å
α	91.701 ± 0.008°
β	91.617 ± 0.008°
γ	106.471 ± 0.009°
Cell volume	1337.5 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181869 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99.	2019937.cif 2019937.hkl
136361	2015-05-13	cif/ hkl/ Adding structures of 2019937 via cif-deposit CGI script.	2019937.cif 2019937.hkl