Crystallography Open Database

Information card for entry 1572128

Preview

Coordinates	1572128.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II) nitrate
Formula	C23 H30 Cl N5 O3 Zn
Calculated formula	C23 H30 Cl N5 O3 Zn
SMILES	[Zn]123(Cl)[N]4(Cc5c6c(cc7c5cccc7)cccc6)CC[NH]1CC[NH]2CC[NH]3CC4.O=N(=O)[O-]
Title of publication	[1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II) nitrate
Authors of publication	Ichimaru, Yoshimi; Sugiura, Kirara; Kato, Koichi; Kondo, Yuki; Kurihara, Masaaki; Jin, Wanchun; Imai, Masanori; Kurosaki, Hiromasa
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	7
Pages of publication	x240665
a	15.9086 ± 0.0001 Å
b	7.8088 ± 0.0001 Å
c	19.5342 ± 0.0002 Å
α	90°
β	106.157 ± 0.001°
γ	90°
Cell volume	2330.83 ± 0.04 Å³
Cell temperature	92.95 K
Ambient diffraction temperature	92.95 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	0.0427
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572128.cif
293408	2024-07-13	cif/ Adding structures of 1572128 via cif-deposit CGI script.	1572128.cif