Crystallography Open Database

Information card for entry 7113417

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Structure parameters

Formula	C50 H52 B F24 N4 Na O
Calculated formula	C50 H52 B F24 N4 Na O
SMILES	c1(cc(cc(C(F)(F)F)c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[N]12(C)CC[N]3(CCC[N]4(C)CC[N](C)(CCC1)[Na]234[O]1CCCC1)C
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	12.784 ± 0.002 Å
b	12.8958 ± 0.0019 Å
c	18.089 ± 0.002 Å
α	91.602 ± 0.002°
β	98.258 ± 0.003°
γ	114.446 ± 0.002°
Cell volume	2674 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113417.cif
180248	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.	7113417.cif
115019	2014-06-02	cif/ Adding structures of 7113415, 7113416, 7113417, 7113418 via cif-deposit CGI script.	7113417.cif