Crystallography Open Database

Information card for entry 7028460

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Structure parameters

Formula	C24 H32 F6 N3 O P
Calculated formula	C24 H32 F6 N3 O P
SMILES	C1=[N+]([C@@]2(CC[C@@H](C2(C)C)N1[C@H](c1ccccn1)C)C)Cc1c(cccc1)OC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	It's all about Me: methyl-induced control of coordination stereochemistry by a flexible tridentate N,C,N' ligand.
Authors of publication	Kariuki, Benson M.; Platts, James A.; Newman, Paul D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2971 - 2978
a	8.6919 ± 0.0002 Å
b	17.362 ± 0.0006 Å
c	16.9847 ± 0.0005 Å
α	90°
β	93.288 ± 0.002°
γ	90°
Cell volume	2558.92 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7028460.cif
179990	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028460.cif
105323	2014-03-12	cif/ Adding structures of 7028458, 7028459, 7028460 via cif-deposit CGI script.	7028460.cif