Crystallography Open Database

Information card for entry 1540400

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Structure parameters

Formula	C12 H11 B N6 P3 Tl
Calculated formula	C12 H11 B N6 P3 Tl
SMILES	[Tl+].p1cn(nc1)[B-](n1ncpc1)(n1ncpc1)c1ccccc1
Title of publication	The first scorpionate ligand based on diazaphosphole.
Authors of publication	Mlateček, Martin; Dostál, Libor; R°užičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	20242 - 20253
a	9.144 ± 0.0004 Å
b	10.3091 ± 0.0008 Å
c	17.5949 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1658.61 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0464
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540400.cif
171107	2015-12-09	cif/ Updating files of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 Original log message: Adding full bibliography for 1540394--1540403.cif.	1540400.cif
169701	2015-10-23	cif/ Adding structures of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 via cif-deposit CGI script.	1540400.cif