Crystallography Open Database

Information card for entry 4349564

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Coordinates	4349564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166 H122 Cl12 N20 O12 Zn2
Calculated formula	C166 H122 Cl12 N20 O12 Zn2
SMILES	c12c3cc(c(cc3c3=Nc4n5c(N=c6[n]7c(N=c8n(c(=N1)c1nc9c%10=Nc%11n%12c(N=c%13[n]%14c(N=c%15c%16c(c%17=Nc([n]%10[Zn]%12%14(n%15%17)[n]%10ccccc%10)c9nc81)cc(c(c%16)Oc1c(cccc1C)C)Oc1c(cccc1C)C)c1cc(Oc8c(cccc8C)C)c(Oc8c(cccc8C)C)cc%131)c1cc(Oc8c(cccc8C)C)c(Oc8c(cccc8C)C)cc%111)[Zn]57([n]23)[n]1ccccc1)c1c6cc(Oc2c(cccc2C)C)c(Oc2c(cccc2C)C)c1)c1c4cc(Oc2c(cccc2C)C)c(Oc2c(C)cccc2C)c1)Oc1c(cccc1C)C)Oc1c(cccc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A post-cyclotetramerization strategy towards novel binuclear phthalocyanine dimers
Authors of publication	Wang, Kang; Huang, Chunhua; Pan, Houhe; Kobayashi, Nagao; Jiang, Jianzhuang
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	110
a	30.8754 ± 0.0009 Å
b	15.5743 ± 0.0007 Å
c	38.3804 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	18455.7 ± 1.2 Å³
Cell temperature	149.9 ± 0.2 K
Ambient diffraction temperature	149.9 ± 0.2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1574
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.317
Weighted residual factors for all reflections included in the refinement	0.3465
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234887 (current)	2019-11-23	cif/ Adding structures of 4349564 via cif-deposit CGI script.	4349564.cif