Crystallography Open Database

Information card for entry 7127141

Preview

Coordinates	7127141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H31 I2 N6 O Sm
Calculated formula	C41 H31 I2 N6 O Sm
SMILES	[Sm]123(I)(I)(OC(c4[n]1c1c5[n]2cccc5ccc1cc4)(c1ccccc1)c1ccccc1)([n]1c2c4[n]3cccc4ccc2ccc1)[N]#CC.N#CC
Title of publication	Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI<sub>2</sub>.
Authors of publication	Jaoul, Arnaud; Yang, Yan; Casaretto, Nicolas; Clavaguéra, Carine; Maron, Laurent; Nocton, Grégory
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	79
Pages of publication	11875 - 11878
a	11.4446 ± 0.0005 Å
b	11.9484 ± 0.0006 Å
c	14.6103 ± 0.0007 Å
α	78.322 ± 0.002°
β	81.909 ± 0.001°
γ	84.338 ± 0.001°
Cell volume	1931.97 ± 0.16 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260643 (current)	2021-01-07	cif/ Updating files of 7127135, 7127136, 7127137, 7127138, 7127139, 7127140, 7127141 Original log message: Adding full bibliography for 7127135--7127141.cif.	7127141.cif
255720	2020-08-29	cif/ Adding structures of 7127135, 7127136, 7127137, 7127138, 7127139, 7127140, 7127141 via cif-deposit CGI script.	7127141.cif