Crystallography Open Database

Information card for entry 4308962

Preview

Coordinates	4308962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H77 Cl15 N8 Ni2 O14
Calculated formula	C59 H71 Cl9 N8 Ni2 O14
SMILES	[Ni]123([N]4=Cc5c(c(c(c6c(c(c(C=[N]7[Ni]([N](=Cc8c(c(c(c9c(c(c(C=[N]1c1c4cc(c(c1)OC)OC)[nH]9)CC)C)[nH]8)C)CC)c1cc(c(cc71)OC)OC)([OH2])([O]=C(O2)C)(OC(=O)C)OC(=O)C)[nH]6)CC)C)[nH]5)C)CC)([OH2])[O]=C(O3)C.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A Schiff Base Expanded Porphyrin Macrocycle that Acts as a Versatile Binucleating Ligand for Late First-Row Transition Metals
Authors of publication	Jonathan L. Sessler; Elisa Tomat; Tarak D. Mody; Vincent M. Lynch; Jacqueline M. Veauthier; Utkir Mirsaidov; John T. Markert
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2125 - 2127
a	16.394 ± 0.006 Å
b	17.049 ± 0.004 Å
c	17.506 ± 0.004 Å
α	62.24 ± 0.01°
β	88.22 ± 0.02°
γ	69.4 ± 0.02°
Cell volume	4001 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.196
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.377
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.