Crystallography Open Database

Information card for entry 1540394

Preview

Coordinates	1540394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 B Mo N6 O2 P3
Calculated formula	C17 H16 B Mo N6 O2 P3
SMILES	[Mo]1234([N]5N(C=PC=5)[B](N5[N]1=CP=C5)(N1C=PC=[N]21)c1ccccc1)(C#[O])(C#[O])[CH](=[CH2]3)C4
Title of publication	The first scorpionate ligand based on diazaphosphole.
Authors of publication	Mlateček, Martin; Dostál, Libor; Růžičková, 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	8.7379 ± 0.0007 Å
b	9.957 ± 0.0003 Å
c	13.2391 ± 0.0009 Å
α	104.609 ± 0.004°
β	96.252 ± 0.007°
γ	107.11 ± 0.003°
Cell volume	1044.19 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
171107 (current)	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.	1540394.cif
169701	2015-10-23	cif/ Adding structures of 1540394, 1540395, 1540396, 1540397, 1540398, 1540399, 1540400, 1540401, 1540402, 1540403 via cif-deposit CGI script.	1540394.cif