Crystallography Open Database

Information card for entry 1555017

Preview

Coordinates	1555017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N4 O6
Calculated formula	C36 H30 N4 O6
SMILES	O(CC#C)Cc1c(Oc2c(nc(c(C#N)n2)C#N)Oc2c(COCC#C)cc(C)cc2COCC#C)c(cc(c1)C)COCC#C
Title of publication	Dual-directional alkyne-terminated macrocycles: Enroute to non-aggregating molecular platforms
Authors of publication	Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Durmuş, Mahmut; Zhang, Xian-Fu; Makhseed, Saad
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3192
a	12.8709 ± 0.0004 Å
b	15.6947 ± 0.0004 Å
c	16.5272 ± 0.0005 Å
α	90°
β	92.507 ± 0.002°
γ	90°
Cell volume	3335.38 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.2596
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238272 (current)	2019-11-24	cif/ Adding structures of 1555013, 1555014, 1555015, 1555016, 1555017 via cif-deposit CGI script.	1555017.cif