Crystallography Open Database

Information card for entry 4036358

Preview

Coordinates	4036358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl3 N8 O4
Calculated formula	C29 H25 Cl3 N8 O4
SMILES	ClC(Cl)Cl.O=Cc1ccc2N(c3nc(N(c4nc(N(c5nc(N(c1n2)C)c(cc5)C=O)C)ccc4C=O)C)c(cc3)C=O)C
Title of publication	Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages.
Authors of publication	Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9272 - 9278
a	9.641 ± 0.003 Å
b	11.263 ± 0.004 Å
c	13.731 ± 0.005 Å
α	82.779 ± 0.012°
β	83.587 ± 0.014°
γ	81.73 ± 0.011°
Cell volume	1457.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
234600 (current)	2019-11-23	cif/ Adding structures of 4036358 via cif-deposit CGI script.	4036358.cif