Crystallography Open Database

Information card for entry 4317821

Preview

Coordinates	4317821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Cl Ho N4 O2
Calculated formula	C48 H38 Cl Ho N4 O2
SMILES	[Ho]1234(n5c6=C(c7[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c5cc6)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc7)c1ccccc1)(Cl)[O](CC[O]4C)C
Title of publication	Synthesis of Ln(III) Chloride Tetraphenylporphyrin Complexes
Authors of publication	Timothy J. Foley; Khalil A. Abboud; James M. Boncella
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1704 - 1706
a	12.1257 ± 0.0008 Å
b	24.96 ± 0.002 Å
c	14.1532 ± 0.0009 Å
α	90°
β	109.943 ± 0.001°
γ	90°
Cell volume	4026.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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