Crystallography Open Database

Information card for entry 7219396

7219395 << 7219396 >> 7219397

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Structure parameters

Formula	C27 H36 N2 S
Calculated formula	C27 H36 N2 S
SMILES	S=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Heavier chalcogenone complexes of bismuth(III)trihalides: Potential catalysts for acylative cleavage of cyclic ethers
Authors of publication	Katam, Srinivas; Suresh, Paladugu; Chatla, Naga Babu; Arruri, Sathyanarayana; Ganesan, Prabusankar
Journal of publication	RSC Adv.
Year of publication	2015
a	19.2174 ± 0.0014 Å
b	6.8155 ± 0.0004 Å
c	20.0755 ± 0.0017 Å
α	90°
β	101.338 ± 0.008°
γ	90°
Cell volume	2578.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.083202
Residual factor for significantly intense reflections	0.06264
Weighted residual factors for all reflections included in the refinement	0.178639
Goodness-of-fit parameter for all reflections included in the refinement	1.06447
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219396.cif
180524	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219396.cif
130130	2015-01-27	cif/ Adding structures of 7219396, 7219397, 7219398, 7219399, 7219400, 7219401, 7219402, 7219403, 7219404, 7219405, 7219406 via cif-deposit CGI script.	7219396.cif