Crystallography Open Database

Information card for entry 7021791

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Structure parameters

Formula	C43 H35 Cu F6 N5 O4 P
Calculated formula	C43 H35 Cu F6 N5 O4 P
SMILES	[Cu]12([n]3c4c5[n]1c(c1c(OC)cccc1OC)ccc5ccc4ccc3c1c(OC)cccc1OC)[n]1c(c3[n]2c(c2ccccn2)ccc3)cccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A phenanthroline-terpyridine hybrid as a chameleon-type ligand in a reversible metallosupramolecular rearrangement.
Authors of publication	Saha, Manik Lal; Mahata, Kingsuk; Samanta, Debabrata; Kalsani, Venkateshwarlu; Fan, Jian; Bats, Jan W.; Schmittel, Michael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	12840 - 12843
a	10.6732 ± 0.0005 Å
b	13.5845 ± 0.0006 Å
c	14.7036 ± 0.0007 Å
α	96.96 ± 0.001°
β	107.775 ± 0.001°
γ	103.619 ± 0.001°
Cell volume	1929.62 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.044
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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