Crystallography Open Database

Information card for entry 2240945

Preview

Coordinates	2240945.cif
Structure factors	2240945.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>rac</i>-(3a<i>R</i>,9a<i>S</i>)-4,4,4-Trichloro-1,2,3,3a,4,9a-hexahydro-4λ^5^,9λ^4^-cyclopenta[4,5][1,3]tellurazolo[3,2-<i>a</i>]pyridine
Formula	C10 H12 Cl3 N Te
Calculated formula	C10 H12 Cl3 N Te
SMILES	Cl[Te]1(Cl)(Cl)[C@H]2CCC[C@H]2[n+]2c1cccc2.Cl[Te]1(Cl)(Cl)[C@@H]2CCC[C@@H]2[n+]2c1cccc2
Title of publication	Crystal structure of <i>rac</i>-(3a<i>R</i>,9a<i>S</i>)-4,4,4-trichloro-1,2,3,3a,4,9a-hexahydro-4λ^5^,9λ^4^-cyclopenta[4,5][1,3]tellurazolo[3,2-<i>a</i>]pyridine
Authors of publication	Askerov, Rizvan K.; Lukiyanova, Julia M.; Matsulevich, Zhanna V.; Borisov, Alexander V.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	o598 - o599
a	14.3279 ± 0.0006 Å
b	11.2539 ± 0.0005 Å
c	16.2967 ± 0.0007 Å
α	90°
β	94.546 ± 0.001°
γ	90°
Cell volume	2619.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0405
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240945.cif 2240945.hkl
152447	2015-07-23	cif/ hkl/ Adding structures of 2240945 via cif-deposit CGI script.	2240945.cif 2240945.hkl