Crystallography Open Database

Information card for entry 7113415

Preview

Coordinates	7113415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 B F24 N3 Na O
Calculated formula	C45 H43 B F24 N3 Na O
SMILES	[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)[F][Na]12([N](C)(C)CC[N]2(CC[N]1(C)C)C)[O]1CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Title of publication	Unexpected neutral aza-macrocycle complexes of sodium
Authors of publication	Matthew Everett; Andrew Jolleys; William Levason; David Pugh; Gillian Reid
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5843
a	14.492 ± 0.004 Å
b	14.229 ± 0.004 Å
c	24.85 ± 0.007 Å
α	90°
β	103.181 ± 0.004°
γ	90°
Cell volume	4989 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113415.cif
115019	2014-06-02	cif/ Adding structures of 7113415, 7113416, 7113417, 7113418 via cif-deposit CGI script.	7113415.cif