Crystallography Open Database

Information card for entry 7712648

Preview

Coordinates	7712648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H64 Al N4 P S
Calculated formula	C47 H64 Al N4 P S
SMILES	[P@]1(=S)([N]([Al](N1c1c(C(C)C)cccc1C(C)C)(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)c1ccccc1
Title of publication	N^N <i>vs.</i> N^E (E = S or Se) coordination behavior of imino-phosphanamidinate chalcogenide ligands towards aluminum alkyls: efficient hydroboration catalysis of nitriles, alkynes, and alkenes.
Authors of publication	Karmakar, Himadri; Kumar, Ravi; Sharma, Jyoti; Bag, Jayanta; Pal, Kuntal; Panda, Tarun K.; Chandrasekhar, Vadapalli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	10.6056 ± 0.0004 Å
b	20.2557 ± 0.0007 Å
c	21.7565 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4673.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
281900 (current)	2023-03-16	cif/ Adding structures of 7712638, 7712639, 7712640, 7712641, 7712642, 7712643, 7712644, 7712645, 7712646, 7712647, 7712648 via cif-deposit CGI script.	7712648.cif