Crystallography Open Database

Information card for entry 1568683

Preview

Coordinates	1568683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H100 N3 Y
Calculated formula	C73 H100 N3 Y
SMILES	[Y]123456([N]#[C])(Nc7c([c]83[c]1([cH]2[c]5([cH]4[c]68C(C)C)C(C)C)C(C)C)cccc7c1c(cc(C(C)C)cc1C(C)C)C(C)C)Nc1c(cccc1c1c(C(C)C)cc(cc1C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	A rare isocyanide derived from an unprecedented neutral yttrium(ii) bis(amide) complex.
Authors of publication	Jena, Rashmi; Benner, Florian; Delano, 4th, Francis; Holmes, Daniel; McCracken, John; Demir, Selvan; Odom, Aaron L.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	16
Pages of publication	4257 - 4264
a	13.82162 ± 0.00015 Å
b	28.6809 ± 0.0003 Å
c	17.115 ± 0.0002 Å
α	90°
β	106.366 ± 0.0013°
γ	90°
Cell volume	6509.78 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0508
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
283168 (current)	2023-05-05	cif/ Updating files of 1568682, 1568683, 1568684 Original log message: Adding full bibliography for 1568682--1568684.cif.	1568683.cif
281961	2023-03-22	cif/ Adding structures of 1568682, 1568683, 1568684 via cif-deposit CGI script.	1568683.cif