Crystallography Open Database

Information card for entry 4327591

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Coordinates	4327591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TpPhe,MeZnSH
Chemical name	Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-hydrogensulfide
Formula	C32 H32 B N7 S Zn
Calculated formula	C32 H32 B N7 S Zn
SMILES	[Zn]12(S)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C.N#CC
Title of publication	Pyrazolylborate-Zinc-Hydrosulfide Complexes and Their Reactions
Authors of publication	Michael Rombach; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6144 - 6150
a	12.828 ± 0.003 Å
b	23.793 ± 0.005 Å
c	10.912 ± 0.002 Å
α	90°
β	112.22 ± 0.03°
γ	90°
Cell volume	3083.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.128
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
295934 (current)	2024-11-15	Removed multiple data items that had the 'Y' or 'y' placeholder value.	4327591.cif
179378	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 4/32/75.	4327591.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327591.cif
61413	2012-07-04	cif/ Adding structures of 4327591 via cif-deposit CGI script.	4327591.cif