Crystallography Open Database

Information card for entry 7109334

Preview

Coordinates	7109334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H35 Cl3 N4 Ni
Calculated formula	C43 H34 Cl3 N6 Ni
SMILES	c12=Nc3ccc4=C(c5ccc6n5[Ni]5(n2c(=C(c2ccc(=N6)[n]52)c2c(cc(cc2C)C)C)cc1c1ccccc1)[n]34)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl
Title of publication	Carbolithiation of meso-aryl-substituted 5,15-diazaporphyrin selectively provides 3-alkylated diazachlorins
Authors of publication	Ayaka Yamaji; Satoru Hiroto; Ji-Young Shin; Hiroshi Shinokubo
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5064
a	34.583 ± 0.005 Å
b	29.038 ± 0.004 Å
c	14.934 ± 0.002 Å
α	90°
β	94.398 ± 0.003°
γ	90°
Cell volume	14953 ± 4 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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