Crystallography Open Database

Information card for entry 1555013

Preview

Coordinates	1555013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C147 H132 N16 O27 Zn
Calculated formula	C147 H132 N16 O27 Zn
SMILES	c12c3c(c4n1[Zn]15([n]6c(c7c(c6N=c6n1c(=Nc1[n]5c(=N2)c2c1nc(c(n2)Oc1c(cc(C)cc1COCC#C)COCC#C)Oc1c(COCC#C)cc(C)cc1COCC#C)c1c6nc(c(n1)Oc1c(COCC#C)cc(C)cc1COCC#C)Oc1c(cc(cc1COCC#C)C)COCC#C)nc(c(Oc1c(cc(cc1COCC#C)C)COCC#C)n7)Oc1c(cc(cc1COCC#C)C)COCC#C)=N4)[OH]C)nc(c(n3)Oc1c(COCC#C)cc(C)cc1COCC#C)Oc1c(cc(cc1COCC#C)C)COCC#C.OC.OC
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	23.94 ± 0.011 Å
b	28.05 ± 0.013 Å
c	23.991 ± 0.011 Å
α	90°
β	119.85 ± 0.008°
γ	90°
Cell volume	13973 ± 11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.1287
Weighted residual factors for significantly intense reflections	0.3375
Weighted residual factors for all reflections included in the refinement	0.3647
Goodness-of-fit parameter for all reflections included in the refinement	1.259
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1555013.cif