Crystallography Open Database

Information card for entry 7112064

7112063 << 7112064 >> 7112065

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Coordinates	7112064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MP0235
Formula	C44 H37 Cl N4 O Ti
Calculated formula	C44 H37 Cl N4 O Ti
SMILES	c12ccc3C(=c4ccc5=C(c6ccc7=C(c8ccc1n8[Ti](Cl)(n23)(n45)[n]67)c1c(cc(cc1C)C)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C
Title of publication	Synthesis, structure and reactivity of group 4 corrole complexes
Authors of publication	Rosa Padilla; Heather L. Buckley; Ashleigh L. Ward; John Arnold
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2922
a	31.206 ± 0.003 Å
b	7.8852 ± 0.0007 Å
c	17.2435 ± 0.0015 Å
α	90°
β	117.308 ± 0.003°
γ	90°
Cell volume	3770.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	0.501
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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