Crystallography Open Database

Information card for entry 1548927

Preview

Coordinates	1548927.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Th(PHMes)(BIMA)3
Formula	C33 H63 N6 P Th
Calculated formula	C33 H63 N6 P Th
SMILES	CC(C)[N]1=C(C)N(C(C)C)[Th]231([N](C(C)C)=C(C)N2C(C)C)([N](C(C)C)=C(C)N3C(C)C)Pc1c(C)cc(C)cc1C
Title of publication	Insertion, protonolysis and photolysis reactivity of a thorium monoalkyl amidinate complex.
Authors of publication	Settineri, Nicholas S.; Arnold, John
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	10
Pages of publication	2831 - 2841
a	22.5782 ± 0.001 Å
b	13.2908 ± 0.0006 Å
c	25.4828 ± 0.0011 Å
α	90°
β	100.332 ± 0.002°
γ	90°
Cell volume	7522.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
228634 (current)	2019-11-17	cif/ Updating files of 1548917, 1548918, 1548919, 1548920, 1548921, 1548922, 1548923, 1548924, 1548925, 1548926, 1548927 Original log message: Adding full bibliography for 1548917--1548927.cif.	1548927.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1548927.cif
206474	2018-02-17	cif/ Adding structures of 1548917, 1548918, 1548919, 1548920, 1548921, 1548922, 1548923, 1548924, 1548925, 1548926, 1548927 via cif-deposit CGI script.	1548927.cif