Crystallography Open Database

Information card for entry 7006973

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Structure parameters

Formula	C44 H51 Cl2 N5
Calculated formula	C44 H51 Cl2 N5
SMILES	N(=C(\C)c1nc(ccc1)c1nc(ccc1)c1nc(ccc1)/C(=N/c1c(C(C)C)cccc1C(C)C)C)\c1c(C(C)C)cccc1C(C)C.C(Cl)Cl
Title of publication	Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study.
Authors of publication	Champouret, Yohan D. M.; Maréchal, Jean-Didier; Dadhiwala, Ishaq; Fawcett, John; Palmer, Donna; Singh, Kuldip; Solan, Gregory A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	19
Pages of publication	2350 - 2361
a	20.807 ± 0.003 Å
b	11.012 ± 0.0014 Å
c	17.781 ± 0.002 Å
α	90°
β	94.489 ± 0.002°
γ	90°
Cell volume	4061.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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