Crystallography Open Database

Information card for entry 1557783

Preview

Coordinates	1557783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H83 Cl4 Mo4 N12 O16
Calculated formula	C86 H83 Cl4 Mo4 N12 O16
Title of publication	Enhanced charge transport via d(δ)-p(π) conjugation in Mo<sub>2</sub>-integrated single-molecule junctions.
Authors of publication	Meng, Miao; Tang, Zheng; Mallick, Suman; Luo, Ming Hui; Tan, Zhibing; Liu, Jun-Yang; Shi, Jia; Yang, Yang; Liu, Chun Y.; Hong, Wenjing
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	18
Pages of publication	10320 - 10327
a	15.1713 ± 0.0005 Å
b	14.8958 ± 0.0004 Å
c	22.0423 ± 0.0012 Å
α	90°
β	106.726 ± 0.004°
γ	90°
Cell volume	4770.6 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.1257
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2697
Weighted residual factors for all reflections included in the refinement	0.286
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
252853 (current)	2020-06-05	cif/ Updating files of 1557783, 1557784 Original log message: Adding full bibliography for 1557783--1557784.cif.	1557783.cif
250679	2020-04-13	cif/ Adding structures of 1557783, 1557784 via cif-deposit CGI script.	1557783.cif