Crystallography Open Database

Information card for entry 8104707

Preview

Coordinates	8104707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 N4 O7
Calculated formula	C42 H38 N4 O7
Title of publication	Crystal structure of 3,3′,3″-((1E,1′E,1″E)-((nitrilotris(ethane-2,1-diyl))tris(azaneylylidene)) tris(methaneylylidene))tris(4-hydroxy-1-naphthaldehyde) monohydrate, C42H36N4O6·H2O
Authors of publication	Shi, Qing; Zhang, Qi-Long; Xu, Hong; Huang, Ya-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	773 - 775
a	11.8563 ± 0.0006 Å
b	12.6263 ± 0.0006 Å
c	13.4492 ± 0.0006 Å
α	113.563 ± 0.002°
β	96.74 ± 0.002°
γ	104.429 ± 0.002°
Cell volume	1733.07 ± 0.15 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	301.72 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273584 (current)	2022-03-10	cif/ Adding structures of 8104707 via cif-deposit CGI script.	8104707.cif