Crystallography Open Database

Information card for entry 1516453

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Structure parameters

Formula	C48 H50 N8 O5
Calculated formula	C48 H50 N8 O5
SMILES	CC(c1cc2cc(c1)c1nnc(o1)c1cc(cc(c1)c1nnc(o1)c1cc(c3oc(c4cc(c5oc2nn5)cc(c4)C(C)(C)C)nn3)cc(c1)C(C)(C)C)C(C)(C)C)(C)C.O
Title of publication	A linear chain of water molecules accommodated in a macrocyclic nanotube channel.
Authors of publication	Ono, Katsuhiko; Tsukamoto, Kenichi; Hosokawa, Ryohei; Kato, Masaki; Suganuma, Motohiro; Tomura, Masaaki; Sako, Katsuya; Taga, Keijiro; Saito, Katsuhiro
Journal of publication	Nano letters
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	122 - 125
a	30.312 ± 0.005 Å
b	20.567 ± 0.003 Å
c	6.777 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4225 ± 1.1 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.2907
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	0.682
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516453.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516453.cif
114876	2014-05-29	cif/ Adding structures of 1516453 via cif-deposit CGI script.	1516453.cif