Crystallography Open Database

Information card for entry 4515673

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Structure parameters

Formula	C27 H36 I4 N2 S
Calculated formula	C27 H36 I4 N2 S
SMILES	[I]([I][I]I)[S]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Thiourea–I2 as Lewis Base–Lewis Acid Cooperative Catalysts for Iodochlorination of Alkene with In Situ-Generated I–Cl
Authors of publication	Horibe, Takahiro; Tsuji, Yasutaka; Ishihara, Kazuaki
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	7
Pages of publication	6362
a	10.6361 ± 0.001 Å
b	16.8158 ± 0.0014 Å
c	19.6467 ± 0.0018 Å
α	91.7164 ± 0.0011°
β	105.424 ± 0.002°
γ	93.774 ± 0.002°
Cell volume	3375.9 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515673.cif
254431	2020-07-21	cif/4 Fixing Z values and formulae	4515673.cif
225806	2019-11-10	cif/ Adding structures of 4515673 via cif-deposit CGI script.	4515673.cif