Crystallography Open Database

Information card for entry 4519383

4519382 << 4519383 >> 4519384

Preview

Coordinates	4519383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 N3 Ni O5 P
Calculated formula	C33 H50 N3 Ni O5 P
SMILES	[Ni]12([P](C3CCCCC3)(C3CCCCC3)CN3C=2N(c2c(cc(cc2C)C)C)C=C3)OC(=O)C(C(=O)O1)C.O=C(N(C)C)C
Title of publication	Catalytic Synthesis of a Methylmalonate Salt from Ethylene and Carbon Dioxide through Photoinduced Activation and Photoredox-Catalyzed Reduction of Nickelalactones
Authors of publication	Takahashi, Kohei; Sakurazawa, Yuji; Iwai, Asaki; Iwasawa, Nobuharu
Journal of publication	ACS Catalysis
Year of publication	2022
Journal volume	12
Journal issue	7
Pages of publication	3776 - 3781
a	16.5365 ± 0.0009 Å
b	15.9821 ± 0.0006 Å
c	12.9995 ± 0.0006 Å
α	90°
β	97.271 ± 0.005°
γ	90°
Cell volume	3408 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0849
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274239 (current)	2022-04-03	cif/ Adding structures of 4519383 via cif-deposit CGI script.	4519383.cif