Crystallography Open Database

Information card for entry 4134688

Preview

Coordinates	4134688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 N2 Ni O
Calculated formula	C24 H16 N2 Ni O
SMILES	[Ni]123[n]4c5c(ccc4c4c(O1)cccc4)CCc1c5c3c(cc1)c1[n]2cccc1
Title of publication	Toward the Design of Phosphorescent Emitters of Cyclometalated Earth-Abundant Nickel(II) and Their Supramolecular Study.
Authors of publication	Wong, Yip-Sang; Tang, Man-Chung; Ng, Maggie; Yam, Vivian Wing-Wah
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7638 - 7646
a	9.4673 ± 0.0008 Å
b	11.3216 ± 0.0009 Å
c	32.085 ± 0.003 Å
α	90°
β	97.472 ± 0.003°
γ	90°
Cell volume	3409.8 ± 0.5 Å³
Cell temperature	100.04 K
Ambient diffraction temperature	100.04 K
Number of distinct elements	5
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	0.057
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation probe	x-ray
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
251459 (current)	2020-05-04	cif/ Updating files of 4134688, 4134689 Original log message: Adding full bibliography for 4134688--4134689.cif.	4134688.cif
250718	2020-04-14	cif/ Adding structures of 4134688 via cif-deposit CGI script.	4134688.cif