Crystallography Open Database

Information card for entry 4029132

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Structure parameters

Formula	C34 H42 N4 S2
Calculated formula	C34 H42 N4 S2
SMILES	c1(nc(c(C#N)nc1Sc1c(cccc1C(C)(C)C)C(C)(C)C)C#N)Sc1c(C(C)(C)C)cccc1C(C)(C)C
Title of publication	Role of steric hindrance in the newman-kwart rearrangement and in the synthesis and photophysical properties of arylsulfanyl tetrapyrazinoporphyrazines.
Authors of publication	Novakova, Veronika; Miletin, Miroslav; Filandrová, Tereza; Lenčo, Juraj; R°užička, Aleš; Zimcik, Petr
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2082 - 2093
a	12.2601 ± 0.0009 Å
b	9.4289 ± 0.0006 Å
c	16.688 ± 0.0004 Å
α	90°
β	123.062 ± 0.005°
γ	90°
Cell volume	1616.76 ± 0.19 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029132.cif
178470	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91.	4029132.cif
106723	2014-03-15	cif/ Adding structures of 4029132 via cif-deposit CGI script.	4029132.cif