Crystallography Open Database

Information card for entry 4336339

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Structure parameters

Formula	C48 H108 F12 P6 Pt2 Tl2
Calculated formula	C48 H108 F12 P6 Pt2 Tl2
SMILES	CC([P](C(C)(C)C)([Pt]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Tl])C(C)(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A Highly Efficient Luminescent Pt2Tl2 Chain with a Short TlI-TlI Interaction
Authors of publication	Sirous Jamali; Mona M. Ashtiani; Zahra Jamshidi; Elena Lalinde; M. Teresa Moreno; Hamidreza Samouei; Eduardo Escudero-Adán; Jordi Benet-Buchholz
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10729 - 10731
a	11.4776 ± 0.0004 Å
b	16.3213 ± 0.0005 Å
c	17.6486 ± 0.0006 Å
α	90°
β	106.113 ± 0.001°
γ	90°
Cell volume	3176.22 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0356
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336339.cif
179466	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336339.cif
102317	2014-02-19	cif/ Adding structures of 4336339 via cif-deposit CGI script.	4336339.cif