Crystallography Open Database

Information card for entry 7712642

Preview

Coordinates	7712642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H52 Al N4 P S
Calculated formula	C41 H52 Al N4 P S
SMILES	S=P1(N(c2c(cccc2C(C)C)C(C)C)[Al]([N]1=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(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	13.8759 ± 0.0006 Å
b	11.9 ± 0.0005 Å
c	27.3412 ± 0.001 Å
α	90°
β	94.265 ± 0.001°
γ	90°
Cell volume	4502.2 ± 0.3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.1091
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	7712642.cif