Crystallography Open Database

Information card for entry 4320204

4320203 << 4320204 >> 4320205

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Coordinates	4320204.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LB.001
Chemical name	Benzo[2,1-c:3,4-c ]bis(1,2,3-thiaselenazole) Perchlorate
Formula	C18 H6 Cl2 N6 O8 S6 Se6
Calculated formula	C18 H6 Cl2 N6 O8 S6 Se6
SMILES	c12c(ccc3c2S[Se]=N3)N=[Se]S1.[O-]Cl(=O)(=O)=O.c12c(ccc3c2S[Se]=N3)N=[Se]S1.c12c(ccc3c1S[Se]=N3)N=[Se]S2.[O-]Cl(=O)(=O)=O
Title of publication	Benzo[2,1-c:3,4-c']bis(1,2,3-thiaselenazole) (BSe) and Its Charge Transfer Chemistry. Crystal and Electronic Structure of [BSe]3[ClO4]2
Authors of publication	Leanne Beer; James F. Britten; A. Wallace Cordes; Owen P. Clements; Richard T. Oakley; Maren Pink; Robert W. Reed
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4705 - 4709
a	16.966 ± 0.01 Å
b	18.356 ± 0.011 Å
c	10.679 ± 0.004 Å
α	90°
β	110.27 ± 0.03°
γ	90°
Cell volume	3120 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.55942 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198632 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 524 files were changed.	4320204.cif
179305	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/02.	4320204.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320204.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320204.cif
17103	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 4320204 via cif-deposit CGI script.	4320204.cif